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

C26H31F3N6O3 — CID 167521656

IUPAC(1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCn1ccc2cncc(C(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
InChIInChI=1S/C26H31F3N6O3/c1-24(2,3)20(33-23(38)26(27,28)29)22(37)35-12-15-17(25(15,4)5)19(35)21(36)32-16(9-30)14-11-31-10-13-7-8-34(6)18(13)14/h7-8,10-11,15-17,19-20H,12H2,1-6H3,(H,32,36)(H,33,38)/t15-,16?,17-,19-,20+/m0/s1
InChIKeyOFLXNLKIBIXUON-UEUTWACNSA-N
MW532.57 g/mol
LogP2.83
Rot. Bonds5

About (1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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 167521656) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521656
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC Name(1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCn1ccc2cncc(C(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
InChIInChI=1S/C26H31F3N6O3/c1-24(2,3)20(33-23(38)26(27,28)29)22(37)35-12-15-17(25(15,4)5)19(35)21(36)32-16(9-30)14-11-31-10-13-7-8-34(6)18(13)14/h7-8,10-11,15-17,19-20H,12H2,1-6H3,(H,32,36)(H,33,38)/t15-,16?,17-,19-,20+/m0/s1
InChIKeyOFLXNLKIBIXUON-UEUTWACNSA-N
XLogP2.83
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-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-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521656) is (1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cn1ccc2cncc(C(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-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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 OFLXNLKIBIXUON-UEUTWACNSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-24(2,3)20(33-23(38)26(27,28)29)22(37)35-12-15-17(25(15,4)5)19(35)21(36)32-16(9-30)14-11-31-10-13-7-8-34(6)18(13)14/h7-8,10-11,15-17,19-20H,12H2,1-6H3,(H,32,36)(H,33,38)/t15-,16?,17-,19-,20+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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 532.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano-(1-methylpyrrolo[3,2-c]pyridin-7-yl)methyl]-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 167521656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).