(4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide

C38H47N7O3 — CID 164821426

IUPAC(4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@H](C)CC(C)(C)C(N)=O)nc4n3CC34CC(C3)C4)c(C3CC3)n12
InChIInChI=1S/C38H47N7O3/c1-20(15-37(2,3)36(40)47)27-9-7-23-11-29(43(34(23)41-27)19-38-16-21(17-38)18-38)32-33(22-5-6-22)45-30(42-32)12-24(13-31(45)48-4)35(46)44-25-8-10-28(44)26(39)14-25/h7,9,11-13,20-22,25-26,28H,5-6,8,10,14-19,39H2,1-4H3,(H2,40,47)/t20-,21?,25+,26-,28-,38?/m1/s1
InChIKeyGTUQDHYHLRMGKH-WBOBKZTOSA-N
MW649.84 g/mol
LogP5.75
Rot. Bonds10

About (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide

(4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide (PubChem CID 164821426) has the molecular formula C38H47N7O3 and a molecular weight of 649.84 g/mol. Its IUPAC name is (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide.

Molecular Properties

Compound Name(4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide
PubChem CID164821426
Molecular FormulaC38H47N7O3
Molecular Weight649.84 g/mol
Exact Mass649.37
IUPAC Name(4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@H](C)CC(C)(C)C(N)=O)nc4n3CC34CC(C3)C4)c(C3CC3)n12
InChIInChI=1S/C38H47N7O3/c1-20(15-37(2,3)36(40)47)27-9-7-23-11-29(43(34(23)41-27)19-38-16-21(17-38)18-38)32-33(22-5-6-22)45-30(42-32)12-24(13-31(45)48-4)35(46)44-25-8-10-28(44)26(39)14-25/h7,9,11-13,20-22,25-26,28H,5-6,8,10,14-19,39H2,1-4H3,(H2,40,47)/t20-,21?,25+,26-,28-,38?/m1/s1
InChIKeyGTUQDHYHLRMGKH-WBOBKZTOSA-N
XLogP5.75
TPSA133.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide?
The IUPAC name of (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide (CID 164821426) is (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide.
What is the SMILES notation for (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide?
The canonical SMILES for (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@H](C)CC(C)(C)C(N)=O)nc4n3CC34CC(C3)C4)c(C3CC3)n12.
What is the InChIKey of (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide?
The InChIKey is GTUQDHYHLRMGKH-WBOBKZTOSA-N. The full InChI is InChI=1S/C38H47N7O3/c1-20(15-37(2,3)36(40)47)27-9-7-23-11-29(43(34(23)41-27)19-38-16-21(17-38)18-38)32-33(22-5-6-22)45-30(42-32)12-24(13-31(45)48-4)35(46)44-25-8-10-28(44)26(39)14-25/h7,9,11-13,20-22,25-26,28H,5-6,8,10,14-19,39H2,1-4H3,(H2,40,47)/t20-,21?,25+,26-,28-,38?/m1/s1.
What are the key properties of (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide?
(4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide has a molecular weight of 649.84 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(1-bicyclo[1.1.1]pentanylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,2-dimethylpentanamide is sourced from PubChem (CID 164821426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).