(3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

C132H127F25N15O6PS5 — CID 176899834

IUPAC(3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
SMILESCN1CC[C@@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(CP(=O)(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)C(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)cc4OCF)sc23)[C@@H](F)C1
InChIInChI=1S/C132H127F25N15O6PS5/c1-168-51-41-97(92(138)66-168)163-107-21-6-16-82-87(61-127(143,144)145)117(180-122(82)107)26-11-46-158-102-36-31-77(56-112(102)174-72-133)71-179(173,81-35-40-106(116(60-81)178-76-137)162-50-15-30-121-91(65-131(155,156)157)86-20-10-25-111(126(86)184-121)167-101-45-55-172(5)70-96(101)142)132(78-32-37-103(113(57-78)175-73-134)159-47-12-27-118-88(62-128(146,147)148)83-17-7-22-108(123(83)181-118)164-98-42-52-169(2)67-93(98)139,79-33-38-104(114(58-79)176-74-135)160-48-13-28-119-89(63-129(149,150)151)84-18-8-23-109(124(84)182-119)165-99-43-53-170(3)68-94(99)140)80-34-39-105(115(59-80)177-75-136)161-49-14-29-120-90(64-130(152,153)154)85-19-9-24-110(125(85)183-120)166-100-44-54-171(4)69-95(100)141/h6-10,16-25,31-40,56-60,92-101,158-167H,41-55,61-76H2,1-5H3/t92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,179?/m0/s1
InChIKeyABKRXYQGQNPJMV-CILPTOQQSA-N
MW2685.83 g/mol
LogP30.58
Rot. Bonds42

About (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

(3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (PubChem CID 176899834) has the molecular formula C132H127F25N15O6PS5 and a molecular weight of 2685.83 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
PubChem CID176899834
Molecular FormulaC132H127F25N15O6PS5
Molecular Weight2685.83 g/mol
Exact Mass2683.80
IUPAC Name(3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
SMILESCN1CC[C@@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(CP(=O)(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)C(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)cc4OCF)sc23)[C@@H](F)C1
InChIInChI=1S/C132H127F25N15O6PS5/c1-168-51-41-97(92(138)66-168)163-107-21-6-16-82-87(61-127(143,144)145)117(180-122(82)107)26-11-46-158-102-36-31-77(56-112(102)174-72-133)71-179(173,81-35-40-106(116(60-81)178-76-137)162-50-15-30-121-91(65-131(155,156)157)86-20-10-25-111(126(86)184-121)167-101-45-55-172(5)70-96(101)142)132(78-32-37-103(113(57-78)175-73-134)159-47-12-27-118-88(62-128(146,147)148)83-17-7-22-108(123(83)181-118)164-98-42-52-169(2)67-93(98)139,79-33-38-104(114(58-79)176-74-135)160-48-13-28-119-89(63-129(149,150)151)84-18-8-23-109(124(84)182-119)165-99-43-53-170(3)68-94(99)140)80-34-39-105(115(59-80)177-75-136)161-49-14-29-120-90(64-130(152,153)154)85-19-9-24-110(125(85)183-120)166-100-44-54-171(4)69-95(100)141/h6-10,16-25,31-40,56-60,92-101,158-167H,41-55,61-76H2,1-5H3/t92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,179?/m0/s1
InChIKeyABKRXYQGQNPJMV-CILPTOQQSA-N
XLogP30.58
TPSA199.72 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms184
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002685.83
LogP ≤ 530.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?
The IUPAC name of (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (CID 176899834) is (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.
What is the SMILES notation for (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?
The canonical SMILES for (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is CN1CC[C@@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(CP(=O)(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)C(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)(c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)c5ccc(NCC#Cc6sc7c(N[C@@H]8CCN(C)C[C@@H]8F)cccc7c6CC(F)(F)F)c(OCF)c5)cc4OCF)sc23)[C@@H](F)C1.
What is the InChIKey of (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?
The InChIKey is ABKRXYQGQNPJMV-CILPTOQQSA-N. The full InChI is InChI=1S/C132H127F25N15O6PS5/c1-168-51-41-97(92(138)66-168)163-107-21-6-16-82-87(61-127(143,144)145)117(180-122(82)107)26-11-46-158-102-36-31-77(56-112(102)174-72-133)71-179(173,81-35-40-106(116(60-81)178-76-137)162-50-15-30-121-91(65-131(155,156)157)86-20-10-25-111(126(86)184-121)167-101-45-55-172(5)70-96(101)142)132(78-32-37-103(113(57-78)175-73-134)159-47-12-27-118-88(62-128(146,147)148)83-17-7-22-108(123(83)181-118)164-98-42-52-169(2)67-93(98)139,79-33-38-104(114(58-79)176-74-135)160-48-13-28-119-89(63-129(149,150)151)84-18-8-23-109(124(84)182-119)165-99-43-53-170(3)68-94(99)140)80-34-39-105(115(59-80)177-75-136)161-49-14-29-120-90(64-130(152,153)154)85-19-9-24-110(125(85)183-120)166-100-44-54-171(4)69-95(100)141/h6-10,16-25,31-40,56-60,92-101,158-167H,41-55,61-76H2,1-5H3/t92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,179?/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?
(3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine has a molecular weight of 2685.83 g/mol, XLogP of 30.58, 42 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-[[[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]-[tris[3-(fluoromethoxy)-4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenyl]methyl]phosphoryl]methyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 176899834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).