tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate

C75H78F6N21O10PS3 — CID 155782885

IUPACtris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate
SMILESCCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn([C@@H](C)OP(=O)(O[C@H](C)n5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)O[C@H](C)n5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C75H78F6N21O10PS3/c1-7-107-49-16-10-46(11-17-49)100-34-55(67(94-100)64-52(76)22-25-61(79)91-64)85-70(103)58-37-114-73(88-58)43-28-82-97(31-43)40(4)110-113(106,111-41(5)98-32-44(29-83-98)74-89-59(38-115-74)71(104)86-56-35-101(47-12-18-50(19-13-47)108-8-2)95-68(56)65-53(77)23-26-62(80)92-65)112-42(6)99-33-45(30-84-99)75-90-60(39-116-75)72(105)87-57-36-102(48-14-20-51(21-15-48)109-9-3)96-69(57)66-54(78)24-27-63(81)93-66/h22-42,46-51H,7-21H2,1-6H3,(H,85,103)(H,86,104)(H,87,105)/t40-,41-,42-,46?,47?,48?,49?,50?,51?,113?/m1/s1
InChIKeyRZJWRPJMNQKYKJ-MHIVNPBPSA-N
MW1674.75 g/mol
LogP16.69
Rot. Bonds30

About tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate

tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate (PubChem CID 155782885) has the molecular formula C75H78F6N21O10PS3 and a molecular weight of 1674.75 g/mol. Its IUPAC name is tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate.

Molecular Properties

Compound Nametris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate
PubChem CID155782885
Molecular FormulaC75H78F6N21O10PS3
Molecular Weight1674.75 g/mol
Exact Mass1673.50
IUPAC Nametris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate
SMILESCCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn([C@@H](C)OP(=O)(O[C@H](C)n5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)O[C@H](C)n5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C75H78F6N21O10PS3/c1-7-107-49-16-10-46(11-17-49)100-34-55(67(94-100)64-52(76)22-25-61(79)91-64)85-70(103)58-37-114-73(88-58)43-28-82-97(31-43)40(4)110-113(106,111-41(5)98-32-44(29-83-98)74-89-59(38-115-74)71(104)86-56-35-101(47-12-18-50(19-13-47)108-8-2)95-68(56)65-53(77)23-26-62(80)92-65)112-42(6)99-33-45(30-84-99)75-90-60(39-116-75)72(105)87-57-36-102(48-14-20-51(21-15-48)109-9-3)96-69(57)66-54(78)24-27-63(81)93-66/h22-42,46-51H,7-21H2,1-6H3,(H,85,103)(H,86,104)(H,87,105)/t40-,41-,42-,46?,47?,48?,49?,50?,51?,113?/m1/s1
InChIKeyRZJWRPJMNQKYKJ-MHIVNPBPSA-N
XLogP16.69
TPSA344.01 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001674.75
LogP ≤ 516.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate with MolForge

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Launch Full Analysis

Related Compounds

Irak4-IN-8
CID 122638600
[4-[4-[[1-(3-Ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 122638509
[4-[4-[[1-(3-Ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 122638510
N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638627
N-[1-(4-ethoxycyclohexyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638645
Tris[[4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
CID 122638700
2-[4-[4-[[1-(3-Ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid
CID 122644488
N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 134544239
[4-[4-[[1-(3-Ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate
CID 140749427
2-[1-[3-(3,5-Difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 140749433
2-[1-[1-(4-Ethoxycyclohexyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 140749488
2-[1-[3-(3,6-Difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 140749496

Frequently Asked Questions

What is the IUPAC name of tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate?
The IUPAC name of tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate (CID 155782885) is tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate.
What is the SMILES notation for tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate?
The canonical SMILES for tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn([C@@H](C)OP(=O)(O[C@H](C)n5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)O[C@H](C)n5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.
What is the InChIKey of tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate?
The InChIKey is RZJWRPJMNQKYKJ-MHIVNPBPSA-N. The full InChI is InChI=1S/C75H78F6N21O10PS3/c1-7-107-49-16-10-46(11-17-49)100-34-55(67(94-100)64-52(76)22-25-61(79)91-64)85-70(103)58-37-114-73(88-58)43-28-82-97(31-43)40(4)110-113(106,111-41(5)98-32-44(29-83-98)74-89-59(38-115-74)71(104)86-56-35-101(47-12-18-50(19-13-47)108-8-2)95-68(56)65-53(77)23-26-62(80)92-65)112-42(6)99-33-45(30-84-99)75-90-60(39-116-75)72(105)87-57-36-102(48-14-20-51(21-15-48)109-9-3)96-69(57)66-54(78)24-27-63(81)93-66/h22-42,46-51H,7-21H2,1-6H3,(H,85,103)(H,86,104)(H,87,105)/t40-,41-,42-,46?,47?,48?,49?,50?,51?,113?/m1/s1.
What are the key properties of tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate?
tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate has a molecular weight of 1674.75 g/mol, XLogP of 16.69, 30 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(1R)-1-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethyl] phosphate is sourced from PubChem (CID 155782885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).