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

C34H40F3N7O3 — CID 164555496

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]-3,3,3-trifluoro-2,2-dimethylpropanamide

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 (PubChem CID 164555496) has the molecular formula C34H40F3N7O3 and a molecular weight of 651.73 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]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164555496
• Molecular Formula: C34H40F3N7O3
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.31
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C(C)(C)C(F)(F)F)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C34H40F3N7O3/c1-17(39-32(46)33(3,4)34(35,36)37)24-10-8-20-12-26(42(30(20)40-24)16-19-6-7-19)29-18(2)43-27(41-29)13-21(14-28(43)47-5)31(45)44-22-9-11-25(44)23(38)15-22/h8,10,12-14,17,19,22-23,25H,6-7,9,11,15-16,38H2,1-5H3,(H,39,46)/t17-,22+,23-,25-/m1/s1
• InChIKey: LCPTYFNXHZEZBI-SGURQHNMSA-N
• XLogP: 5.55
• TPSA: 119.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3,3,3-trifluoro-2,2-dimethylpropanamide?

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]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 164555496) 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]-3,3,3-trifluoro-2,2-dimethylpropanamide.

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]-3,3,3-trifluoro-2,2-dimethylpropanamide?

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]-3,3,3-trifluoro-2,2-dimethylpropanamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C(C)(C)C(F)(F)F)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]-3,3,3-trifluoro-2,2-dimethylpropanamide?

The InChIKey is LCPTYFNXHZEZBI-SGURQHNMSA-N. The full InChI is InChI=1S/C34H40F3N7O3/c1-17(39-32(46)33(3,4)34(35,36)37)24-10-8-20-12-26(42(30(20)40-24)16-19-6-7-19)29-18(2)43-27(41-29)13-21(14-28(43)47-5)31(45)44-22-9-11-25(44)23(38)15-22/h8,10,12-14,17,19,22-23,25H,6-7,9,11,15-16,38H2,1-5H3,(H,39,46)/t17-,22+,23-,25-/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]-3,3,3-trifluoro-2,2-dimethylpropanamide?

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 has a molecular weight of 651.73 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 164555496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).