(1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide

C29H36ClF3N6O4 — CID 167521643

About (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide

(1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide (PubChem CID 167521643) has the molecular formula C29H36ClF3N6O4 and a molecular weight of 625.09 g/mol. Its IUPAC name is (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide
• PubChem CID: 167521643
• Molecular Formula: C29H36ClF3N6O4
• Molecular Weight: 625.09 g/mol
• Exact Mass: 624.24
• IUPAC Name: (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide
• SMILES: CCn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4C(CN3C(=O)C[C@@H](C)OC3(C)CC3)C4(C)C)c21.NC(=O)C(F)(F)F
• InChI: InChI=1S/C27H34ClN5O3.C2H2F3NO/c1-6-32-14-19(28)16-11-30-12-17(23(16)32)20(10-29)31-25(35)24-22-18(26(22,3)4)13-33(24)21(34)9-15(2)36-27(5)7-8-27;3-2(4,5)1(6)7/h11-12,14-15,18,20,22,24H,6-9,13H2,1-5H3,(H,31,35);(H2,6,7)/t15-,18?,20?,22+,24+;/m1./s1
• InChIKey: GEKCHXPZKBLGBX-XSHJEYMOSA-N
• XLogP: 4.26
• TPSA: 143.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.09
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide?

The IUPAC name of (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide (CID 167521643) is (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide.

What is the SMILES notation for (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide?

The canonical SMILES for (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide is CCn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4C(CN3C(=O)C[C@@H](C)OC3(C)CC3)C4(C)C)c21.NC(=O)C(F)(F)F.

What is the InChIKey of (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide?

The InChIKey is GEKCHXPZKBLGBX-XSHJEYMOSA-N. The full InChI is InChI=1S/C27H34ClN5O3.C2H2F3NO/c1-6-32-14-19(28)16-11-30-12-17(23(16)32)20(10-29)31-25(35)24-22-18(26(22,3)4)13-33(24)21(34)9-15(2)36-27(5)7-8-27;3-2(4,5)1(6)7/h11-12,14-15,18,20,22,24H,6-9,13H2,1-5H3,(H,31,35);(H2,6,7)/t15-,18?,20?,22+,24+;/m1./s1.

What are the key properties of (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide?

(1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide has a molecular weight of 625.09 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(3R)-3-(1-methylcyclopropyl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).