N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide

C37H38N8O3 — CID 177065574

IUPACN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cccc(C#N)c5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H38N8O3/c1-20(40-36(46)25-6-4-5-23(13-25)18-38)29-11-9-24-14-31(43(35(24)41-29)19-22-7-8-22)34-21(2)44-32(42-34)15-26(16-33(44)48-3)37(47)45-27-10-12-30(45)28(39)17-27/h4-6,9,11,13-16,20,22,27-28,30H,7-8,10,12,17,19,39H2,1-3H3,(H,40,46)/t20-,27+,28-,30-/m1/s1
InChIKeyHCLDEJSOGAATMW-ZZXRFLOSSA-N
MW642.76 g/mol
LogP5.14
Rot. Bonds8

About N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide (PubChem CID 177065574) has the molecular formula C37H38N8O3 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide
PubChem CID177065574
Molecular FormulaC37H38N8O3
Molecular Weight642.76 g/mol
Exact Mass642.31
IUPAC NameN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cccc(C#N)c5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H38N8O3/c1-20(40-36(46)25-6-4-5-23(13-25)18-38)29-11-9-24-14-31(43(35(24)41-29)19-22-7-8-22)34-21(2)44-32(42-34)15-26(16-33(44)48-3)37(47)45-27-10-12-30(45)28(39)17-27/h4-6,9,11,13-16,20,22,27-28,30H,7-8,10,12,17,19,39H2,1-3H3,(H,40,46)/t20-,27+,28-,30-/m1/s1
InChIKeyHCLDEJSOGAATMW-ZZXRFLOSSA-N
XLogP5.14
TPSA143.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide with MolForge

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Related Compounds

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 167135004
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4,4-difluorocyclohexane-1-carboxamide
CID 167135010
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide
CID 164555622
1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 164555824
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164556305
(1R,5R)-N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxamide
CID 167135052
3-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
CID 164555687
1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 164555396
N-[(1R)-1-[1-(cyclopropylmethyl)-2-[7-[(1R,4S)-2-imino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]benzamide
CID 164555755
[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl]methanone
CID 164555477
[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone
CID 164556363
N-[(1R)-1-[2-[7-(7-amino-6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,2-dimethylpropanamide
CID 177065571

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide?
The IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide (CID 177065574) is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide.
What is the SMILES notation for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide?
The canonical SMILES for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cccc(C#N)c5)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide?
The InChIKey is HCLDEJSOGAATMW-ZZXRFLOSSA-N. The full InChI is InChI=1S/C37H38N8O3/c1-20(40-36(46)25-6-4-5-23(13-25)18-38)29-11-9-24-14-31(43(35(24)41-29)19-22-7-8-22)34-21(2)44-32(42-34)15-26(16-33(44)48-3)37(47)45-27-10-12-30(45)28(39)17-27/h4-6,9,11,13-16,20,22,27-28,30H,7-8,10,12,17,19,39H2,1-3H3,(H,40,46)/t20-,27+,28-,30-/m1/s1.
What are the key properties of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide?
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide has a molecular weight of 642.76 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide is sourced from PubChem (CID 177065574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).