(1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H36ClF3N6O3 — CID 167522929

About (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522929) has the molecular formula C29H36ClF3N6O3 and a molecular weight of 609.09 g/mol. Its IUPAC name is (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167522929
• Molecular Formula: C29H36ClF3N6O3
• Molecular Weight: 609.09 g/mol
• Exact Mass: 608.25
• IUPAC Name: (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cn1cc(Cl)c2cncc(CCCC(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c21
• InChI: InChI=1S/C29H36ClF3N6O3/c1-27(2,3)23(37-26(42)29(31,32)33)25(41)39-13-18-20(28(18,4)5)22(39)24(40)36-16(10-34)9-7-8-15-11-35-12-17-19(30)14-38(6)21(15)17/h11-12,14,16,18,20,22-23H,7-9,13H2,1-6H3,(H,36,40)(H,37,42)/t16?,18-,20-,22-,23+/m0/s1
• InChIKey: VUNOSLKGQGJMRJ-KJMVAKSDSA-N
• XLogP: 4.13
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.09
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522929) is (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cn1cc(Cl)c2cncc(CCCC(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c21.

What is the InChIKey of (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is VUNOSLKGQGJMRJ-KJMVAKSDSA-N. The full InChI is InChI=1S/C29H36ClF3N6O3/c1-27(2,3)23(37-26(42)29(31,32)33)25(41)39-13-18-20(28(18,4)5)22(39)24(40)36-16(10-34)9-7-8-15-11-35-12-17-19(30)14-38(6)21(15)17/h11-12,14,16,18,20,22-23H,7-9,13H2,1-6H3,(H,36,40)(H,37,42)/t16?,18-,20-,22-,23+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 609.09 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[4-(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).