8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile

C31H27ClFN9O — CID 166653815

IUPAC8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile
SMILESN#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(NC(O)(C3=CN(C4CC4)NN3)c3cccnc3F)cc12)c1ccccc1
InChIInChI=1S/C31H27ClFN9O/c32-25-15-21(39-31(43,24-8-5-13-36-30(24)33)27-18-42(41-40-27)22-10-11-22)14-23-28(20(16-35)17-37-29(23)25)38-26(9-4-12-34)19-6-2-1-3-7-19/h1-3,5-8,13-15,17-18,22,26,39-41,43H,4,9-11H2,(H,37,38)/t26-,31?/m1/s1
InChIKeyWBSVQLFEFGGEEF-SYQKMTEESA-N
MW596.07 g/mol
LogP5.34
Rot. Bonds10

About 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile

8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile (PubChem CID 166653815) has the molecular formula C31H27ClFN9O and a molecular weight of 596.07 g/mol. Its IUPAC name is 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile
PubChem CID166653815
Molecular FormulaC31H27ClFN9O
Molecular Weight596.07 g/mol
Exact Mass595.20
IUPAC Name8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile
SMILESN#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(NC(O)(C3=CN(C4CC4)NN3)c3cccnc3F)cc12)c1ccccc1
InChIInChI=1S/C31H27ClFN9O/c32-25-15-21(39-31(43,24-8-5-13-36-30(24)33)27-18-42(41-40-27)22-10-11-22)14-23-28(20(16-35)17-37-29(23)25)38-26(9-4-12-34)19-6-2-1-3-7-19/h1-3,5-8,13-15,17-18,22,26,39-41,43H,4,9-11H2,(H,37,38)/t26-,31?/m1/s1
InChIKeyWBSVQLFEFGGEEF-SYQKMTEESA-N
XLogP5.34
TPSA144.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.07
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile (CID 166653815) is 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile is N#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(NC(O)(C3=CN(C4CC4)NN3)c3cccnc3F)cc12)c1ccccc1.
What is the InChIKey of 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile?
The InChIKey is WBSVQLFEFGGEEF-SYQKMTEESA-N. The full InChI is InChI=1S/C31H27ClFN9O/c32-25-15-21(39-31(43,24-8-5-13-36-30(24)33)27-18-42(41-40-27)22-10-11-22)14-23-28(20(16-35)17-37-29(23)25)38-26(9-4-12-34)19-6-2-1-3-7-19/h1-3,5-8,13-15,17-18,22,26,39-41,43H,4,9-11H2,(H,37,38)/t26-,31?/m1/s1.
What are the key properties of 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile?
8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile has a molecular weight of 596.07 g/mol, XLogP of 5.34, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[[(1R)-3-cyano-1-phenylpropyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-fluoro-3-pyridinyl)-hydroxymethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 166653815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).