(1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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

C31H38ClF3N6O4 — CID 167523305

IUPAC(1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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(CCC(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/C31H38ClF3N6O4/c1-6-40-15-21(32)19-13-37-12-17(24(19)40)7-8-18(11-36)38-26(42)25-22-20(29(22,3)4)14-41(25)27(43)23(39-28(44)31(33,34)35)16(2)45-30(5)9-10-30/h12-13,15-16,18,20,22-23,25H,6-10,14H2,1-5H3,(H,38,42)(H,39,44)/t16-,18?,20+,22+,23+,25+/m1/s1
InChIKeyXFCCYLYDTMUARK-VXGNCIFKSA-N
MW651.13 g/mol
LogP4.14
Rot. Bonds11

About (1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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 167523305) has the molecular formula C31H38ClF3N6O4 and a molecular weight of 651.13 g/mol. Its IUPAC name is (1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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 CID167523305
Molecular FormulaC31H38ClF3N6O4
Molecular Weight651.13 g/mol
Exact Mass650.26
IUPAC Name(1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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(CCC(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/C31H38ClF3N6O4/c1-6-40-15-21(32)19-13-37-12-17(24(19)40)7-8-18(11-36)38-26(42)25-22-20(29(22,3)4)14-41(25)27(43)23(39-28(44)31(33,34)35)16(2)45-30(5)9-10-30/h12-13,15-16,18,20,22-23,25H,6-10,14H2,1-5H3,(H,38,42)(H,39,44)/t16-,18?,20+,22+,23+,25+/m1/s1
InChIKeyXFCCYLYDTMUARK-VXGNCIFKSA-N
XLogP4.14
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.13
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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 167523305) is (1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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(CCC(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-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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 XFCCYLYDTMUARK-VXGNCIFKSA-N. The full InChI is InChI=1S/C31H38ClF3N6O4/c1-6-40-15-21(32)19-13-37-12-17(24(19)40)7-8-18(11-36)38-26(42)25-22-20(29(22,3)4)14-41(25)27(43)23(39-28(44)31(33,34)35)16(2)45-30(5)9-10-30/h12-13,15-16,18,20,22-23,25H,6-10,14H2,1-5H3,(H,38,42)(H,39,44)/t16-,18?,20+,22+,23+,25+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[3-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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 651.13 g/mol, XLogP of 4.14, 11 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-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopropyl]-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 167523305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).