N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide

C25H26N4O2S — CID 134312498

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C25H26N4O2S/c1-29-11-10-19-18(12-16-6-8-17(9-7-16)22-14-32-15-26-22)13-21(27-24(19)29)25(31)28-20-4-2-3-5-23(20)30/h6-11,13-15,20,23,30H,2-5,12H2,1H3,(H,28,31)/t20-,23-/m0/s1
InChIKeyVYIKKWYVRLFQLD-REWPJTCUSA-N
MW446.58 g/mol
LogP4.32
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 134312498) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID134312498
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C25H26N4O2S/c1-29-11-10-19-18(12-16-6-8-17(9-7-16)22-14-32-15-26-22)13-21(27-24(19)29)25(31)28-20-4-2-3-5-23(20)30/h6-11,13-15,20,23,30H,2-5,12H2,1H3,(H,28,31)/t20-,23-/m0/s1
InChIKeyVYIKKWYVRLFQLD-REWPJTCUSA-N
XLogP4.32
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-[(3R)-oxolan-3-yl]-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 151334705
1-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150375428
1-methyl-N-(oxan-4-ylmethyl)-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 151036316
N-cyclohexyl-1-methyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 142297464
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]thieno[2,3-b]pyridine-6-carboxamide
CID 150560056
N-cyclohexyl-1-methyl-4-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 134312545
7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312578
7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312620
N-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129017580
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150962121
N-(2-hydroxycyclopentyl)-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 146624273
N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-methyl-4-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150289153

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 134312498) is N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide is Cn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)nc21.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is VYIKKWYVRLFQLD-REWPJTCUSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-29-11-10-19-18(12-16-6-8-17(9-7-16)22-14-32-15-26-22)13-21(27-24(19)29)25(31)28-20-4-2-3-5-23(20)30/h6-11,13-15,20,23,30H,2-5,12H2,1H3,(H,28,31)/t20-,23-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 134312498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).