(1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H34ClF3N6O4 — CID 167521282

IUPAC(1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC3(C)CC3)C4(C)C)c21
InChIInChI=1S/C29H34ClF3N6O4/c1-6-38-13-18(30)15-10-35-11-16(22(15)38)19(9-34)36-24(40)23-20-17(27(20,3)4)12-39(23)25(41)21(37-26(42)29(31,32)33)14(2)43-28(5)7-8-28/h10-11,13-14,17,19-21,23H,6-8,12H2,1-5H3,(H,36,40)(H,37,42)/t14-,17+,19?,20+,21+,23+/m1/s1
InChIKeyYBOJXTLERSDHIP-QVAZPTISSA-N
MW623.08 g/mol
LogP3.88
Rot. Bonds9

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

(1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521282) has the molecular formula C29H34ClF3N6O4 and a molecular weight of 623.08 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521282
Molecular FormulaC29H34ClF3N6O4
Molecular Weight623.08 g/mol
Exact Mass622.23
IUPAC Name(1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC3(C)CC3)C4(C)C)c21
InChIInChI=1S/C29H34ClF3N6O4/c1-6-38-13-18(30)15-10-35-11-16(22(15)38)19(9-34)36-24(40)23-20-17(27(20,3)4)12-39(23)25(41)21(37-26(42)29(31,32)33)14(2)43-28(5)7-8-28/h10-11,13-14,17,19-21,23H,6-8,12H2,1-5H3,(H,36,40)(H,37,42)/t14-,17+,19?,20+,21+,23+/m1/s1
InChIKeyYBOJXTLERSDHIP-QVAZPTISSA-N
XLogP3.88
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.08
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521282) is (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCn1cc(Cl)c2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC3(C)CC3)C4(C)C)c21.
What is the InChIKey of (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is YBOJXTLERSDHIP-QVAZPTISSA-N. The full InChI is InChI=1S/C29H34ClF3N6O4/c1-6-38-13-18(30)15-10-35-11-16(22(15)38)19(9-34)36-24(40)23-20-17(27(20,3)4)12-39(23)25(41)21(37-26(42)29(31,32)33)14(2)43-28(5)7-8-28/h10-11,13-14,17,19-21,23H,6-8,12H2,1-5H3,(H,36,40)(H,37,42)/t14-,17+,19?,20+,21+,23+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 623.08 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).