8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C35H35Cl2FN8O — CID 155314858

IUPAC8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3cccc(CO)c3)nn2)CC1
InChIInChI=1S/C35H35Cl2FN8O/c1-35(2,3)45-11-9-26(10-12-45)46-19-31(43-44-46)33(22-6-4-5-21(13-22)20-47)42-30-15-24(36)14-27-32(23(17-39)18-40-34(27)30)41-25-7-8-29(38)28(37)16-25/h4-8,13-16,18-19,26,33,42,47H,9-12,20H2,1-3H3,(H,40,41)/t33-/m0/s1
InChIKeyJHBKHAQGMBMWBA-XIFFEERXSA-N
MW673.62 g/mol
LogP8.02
Rot. Bonds8

About 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 155314858) has the molecular formula C35H35Cl2FN8O and a molecular weight of 673.62 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID155314858
Molecular FormulaC35H35Cl2FN8O
Molecular Weight673.62 g/mol
Exact Mass672.23
IUPAC Name8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3cccc(CO)c3)nn2)CC1
InChIInChI=1S/C35H35Cl2FN8O/c1-35(2,3)45-11-9-26(10-12-45)46-19-31(43-44-46)33(22-6-4-5-21(13-22)20-47)42-30-15-24(36)14-27-32(23(17-39)18-40-34(27)30)41-25-7-8-29(38)28(37)16-25/h4-8,13-16,18-19,26,33,42,47H,9-12,20H2,1-3H3,(H,40,41)/t33-/m0/s1
InChIKeyJHBKHAQGMBMWBA-XIFFEERXSA-N
XLogP8.02
TPSA114.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.62
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 155314858) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5ccc(F)c(Cl)c5)c(C#N)cnc34)c3cccc(CO)c3)nn2)CC1.
What is the InChIKey of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is JHBKHAQGMBMWBA-XIFFEERXSA-N. The full InChI is InChI=1S/C35H35Cl2FN8O/c1-35(2,3)45-11-9-26(10-12-45)46-19-31(43-44-46)33(22-6-4-5-21(13-22)20-47)42-30-15-24(36)14-27-32(23(17-39)18-40-34(27)30)41-25-7-8-29(38)28(37)16-25/h4-8,13-16,18-19,26,33,42,47H,9-12,20H2,1-3H3,(H,40,41)/t33-/m0/s1.
What are the key properties of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 673.62 g/mol, XLogP of 8.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[3-(hydroxymethyl)phenyl]methyl]amino]-6-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).