3-[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]-N-tert-butylbutanamide

C35H45N7O3 — CID 164556253

IUPAC3-[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]-N-tert-butylbutanamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(C(C)CC(=O)NC(C)(C)C)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C35H45N7O3/c1-19(13-30(43)39-35(3,4)5)26-11-9-22-14-28(40(33(22)37-26)18-21-7-8-21)32-20(2)41-29(38-32)15-23(16-31(41)45-6)34(44)42-24-10-12-27(42)25(36)17-24/h9,11,14-16,19,21,24-25,27H,7-8,10,12-13,17-18,36H2,1-6H3,(H,39,43)/t19?,24-,25+,27+/m0/s1
InChIKeyRHOUHAIEFQFXBD-IIEJJZGLSA-N
MW611.79 g/mol
LogP5.19
Rot. Bonds8

About 3-[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]-N-tert-butylbutanamide

3-[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]-N-tert-butylbutanamide (PubChem CID 164556253) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is 3-[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]-N-tert-butylbutanamide.

Molecular Properties

Compound Name3-[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]-N-tert-butylbutanamide
PubChem CID164556253
Molecular FormulaC35H45N7O3
Molecular Weight611.79 g/mol
Exact Mass611.36
IUPAC Name3-[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]-N-tert-butylbutanamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(C(C)CC(=O)NC(C)(C)C)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C35H45N7O3/c1-19(13-30(43)39-35(3,4)5)26-11-9-22-14-28(40(33(22)37-26)18-21-7-8-21)32-20(2)41-29(38-32)15-23(16-31(41)45-6)34(44)42-24-10-12-27(42)25(36)17-24/h9,11,14-16,19,21,24-25,27H,7-8,10,12-13,17-18,36H2,1-6H3,(H,39,43)/t19?,24-,25+,27+/m0/s1
InChIKeyRHOUHAIEFQFXBD-IIEJJZGLSA-N
XLogP5.19
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[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]-N-tert-butylbutanamide 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]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 164555496
ethyl 4-[[(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]amino]-4-oxobutanoate
CID 164555710
(3S)-N-[(1R)-1-[2-[7-[(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-fluoropyrrolidine-1-carboxamide
CID 164555916
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]pyrimidine-2-carboxamide
CID 164555681
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
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
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]-1-methylpyrazole-4-carboxamide
CID 167135292
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]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide
CID 164556170
(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
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
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]-1,3-oxazolidin-2-one
CID 164555666

Frequently Asked Questions

What is the IUPAC name of 3-[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]-N-tert-butylbutanamide?
The IUPAC name of 3-[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]-N-tert-butylbutanamide (CID 164556253) is 3-[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]-N-tert-butylbutanamide.
What is the SMILES notation for 3-[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]-N-tert-butylbutanamide?
The canonical SMILES for 3-[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]-N-tert-butylbutanamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(C(C)CC(=O)NC(C)(C)C)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of 3-[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]-N-tert-butylbutanamide?
The InChIKey is RHOUHAIEFQFXBD-IIEJJZGLSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-19(13-30(43)39-35(3,4)5)26-11-9-22-14-28(40(33(22)37-26)18-21-7-8-21)32-20(2)41-29(38-32)15-23(16-31(41)45-6)34(44)42-24-10-12-27(42)25(36)17-24/h9,11,14-16,19,21,24-25,27H,7-8,10,12-13,17-18,36H2,1-6H3,(H,39,43)/t19?,24-,25+,27+/m0/s1.
What are the key properties of 3-[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]-N-tert-butylbutanamide?
3-[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]-N-tert-butylbutanamide has a molecular weight of 611.79 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-N-tert-butylbutanamide is sourced from PubChem (CID 164556253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).