(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide

C19H25N7O2 — CID 163306918

IUPAC(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2nncn2C)C[C@H]1Nc1ccc(C#N)cn1
InChIInChI=1S/C19H25N7O2/c1-26-12-23-25-18(26)7-8-21-19(27)14-4-5-16(28-2)15(9-14)24-17-6-3-13(10-20)11-22-17/h3,6,11-12,14-16H,4-5,7-9H2,1-2H3,(H,21,27)(H,22,24)/t14-,15+,16+/m0/s1
InChIKeyGAFIQRMSEBQMMA-ARFHVFGLSA-N
MW383.46 g/mol
LogP1.04
Rot. Bonds7

About (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide

(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 163306918) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID163306918
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2nncn2C)C[C@H]1Nc1ccc(C#N)cn1
InChIInChI=1S/C19H25N7O2/c1-26-12-23-25-18(26)7-8-21-19(27)14-4-5-16(28-2)15(9-14)24-17-6-3-13(10-20)11-22-17/h3,6,11-12,14-16H,4-5,7-9H2,1-2H3,(H,21,27)(H,22,24)/t14-,15+,16+/m0/s1
InChIKeyGAFIQRMSEBQMMA-ARFHVFGLSA-N
XLogP1.04
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide (CID 163306918) is (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide is CO[C@@H]1CC[C@H](C(=O)NCCc2nncn2C)C[C@H]1Nc1ccc(C#N)cn1.
What is the InChIKey of (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is GAFIQRMSEBQMMA-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-26-12-23-25-18(26)7-8-21-19(27)14-4-5-16(28-2)15(9-14)24-17-6-3-13(10-20)11-22-17/h3,6,11-12,14-16H,4-5,7-9H2,1-2H3,(H,21,27)(H,22,24)/t14-,15+,16+/m0/s1.
What are the key properties of (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide?
(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 383.46 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163306918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).