N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate

C75H94F8N10O13 — CID 167612568

IUPACN-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(=O)C(C)C.COc1cc(C(=O)NCC(COC(=O)C(C)C)OC(=O)C(C)C)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(C(=O)NCC(O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C38H47F4N5O6.C29H33F4N5O4.C8H14O3/c1-23(2)36(49)52-21-27(53-37(50)24(3)4)19-44-35(48)25-12-13-32(34(17-25)51-6)43-15-8-9-26-18-28-30(45-31-14-16-46(5)20-29(31)39)10-7-11-33(28)47(26)22-38(40,41)42;1-37-12-10-23(21(30)16-37)36-22-6-3-7-25-20(22)14-19(38(25)17-29(31,32)33)5-4-11-34-24-9-8-18(13-26(24)42-2)28(41)35-15-27(39)40;1-5(2)7(9)11-8(10)6(3)4/h7,10-13,17-18,23-24,27,29,31,43,45H,14-16,19-22H2,1-6H3,(H,44,48);3,6-9,13-14,21,23,27,34,36,39-40H,10-12,15-17H2,1-2H3,(H,35,41);5-6H,1-4H3/t27?,29-,31+;21-,23+;/m00./s1
InChIKeyLGPWPXJFEONZAW-LDDJVTSYSA-N
MW1495.62 g/mol
LogP10.17
Rot. Bonds25

About N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate

N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate (PubChem CID 167612568) has the molecular formula C75H94F8N10O13 and a molecular weight of 1495.62 g/mol. Its IUPAC name is N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate.

Molecular Properties

Compound NameN-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate
PubChem CID167612568
Molecular FormulaC75H94F8N10O13
Molecular Weight1495.62 g/mol
Exact Mass1494.69
IUPAC NameN-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(=O)C(C)C.COc1cc(C(=O)NCC(COC(=O)C(C)C)OC(=O)C(C)C)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(C(=O)NCC(O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C38H47F4N5O6.C29H33F4N5O4.C8H14O3/c1-23(2)36(49)52-21-27(53-37(50)24(3)4)19-44-35(48)25-12-13-32(34(17-25)51-6)43-15-8-9-26-18-28-30(45-31-14-16-46(5)20-29(31)39)10-7-11-33(28)47(26)22-38(40,41)42;1-37-12-10-23(21(30)16-37)36-22-6-3-7-25-20(22)14-19(38(25)17-29(31,32)33)5-4-11-34-24-9-8-18(13-26(24)42-2)28(41)35-15-27(39)40;1-5(2)7(9)11-8(10)6(3)4/h7,10-13,17-18,23-24,27,29,31,43,45H,14-16,19-22H2,1-6H3,(H,44,48);3,6-9,13-14,21,23,27,34,36,39-40H,10-12,15-17H2,1-2H3,(H,35,41);5-6H,1-4H3/t27?,29-,31+;21-,23+;/m00./s1
InChIKeyLGPWPXJFEONZAW-LDDJVTSYSA-N
XLogP10.17
TPSA277.55 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001495.62
LogP ≤ 510.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate?
The IUPAC name of N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate (CID 167612568) is N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate.
What is the SMILES notation for N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate?
The canonical SMILES for N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate is CC(C)C(=O)OC(=O)C(C)C.COc1cc(C(=O)NCC(COC(=O)C(C)C)OC(=O)C(C)C)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(C(=O)NCC(O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.
What is the InChIKey of N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate?
The InChIKey is LGPWPXJFEONZAW-LDDJVTSYSA-N. The full InChI is InChI=1S/C38H47F4N5O6.C29H33F4N5O4.C8H14O3/c1-23(2)36(49)52-21-27(53-37(50)24(3)4)19-44-35(48)25-12-13-32(34(17-25)51-6)43-15-8-9-26-18-28-30(45-31-14-16-46(5)20-29(31)39)10-7-11-33(28)47(26)22-38(40,41)42;1-37-12-10-23(21(30)16-37)36-22-6-3-7-25-20(22)14-19(38(25)17-29(31,32)33)5-4-11-34-24-9-8-18(13-26(24)42-2)28(41)35-15-27(39)40;1-5(2)7(9)11-8(10)6(3)4/h7,10-13,17-18,23-24,27,29,31,43,45H,14-16,19-22H2,1-6H3,(H,44,48);3,6-9,13-14,21,23,27,34,36,39-40H,10-12,15-17H2,1-2H3,(H,35,41);5-6H,1-4H3/t27?,29-,31+;21-,23+;/m00./s1.
What are the key properties of N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate?
N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate has a molecular weight of 1495.62 g/mol, XLogP of 10.17, 25 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dihydroxyethyl)-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;[3-[[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoyl]amino]-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate is sourced from PubChem (CID 167612568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).