6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile

C34H34Cl2FN9 — CID 134196233

IUPAC6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
SMILESCc1ncccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3cccc(Cl)c3F)c2c1)c1cn(C2CCN(C(C)(C)C)CC2)nn1
InChIInChI=1S/C34H34Cl2FN9/c1-20-24(7-6-12-39-20)33(29-19-46(44-43-29)23-10-13-45(14-11-23)34(2,3)4)41-22-15-25-31(42-28-9-5-8-26(35)30(28)37)21(17-38)18-40-32(25)27(36)16-22/h5-9,12,15-16,18-19,23,33,41H,10-11,13-14H2,1-4H3,(H,40,42)/t33-/m0/s1
InChIKeyOIIQOGOMFJYCMF-XIFFEERXSA-N
MW658.61 g/mol
LogP8.23
Rot. Bonds7

About 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile

6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134196233) has the molecular formula C34H34Cl2FN9 and a molecular weight of 658.61 g/mol. Its IUPAC name is 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
PubChem CID134196233
Molecular FormulaC34H34Cl2FN9
Molecular Weight658.61 g/mol
Exact Mass657.23
IUPAC Name6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
SMILESCc1ncccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3cccc(Cl)c3F)c2c1)c1cn(C2CCN(C(C)(C)C)CC2)nn1
InChIInChI=1S/C34H34Cl2FN9/c1-20-24(7-6-12-39-20)33(29-19-46(44-43-29)23-10-13-45(14-11-23)34(2,3)4)41-22-15-25-31(42-28-9-5-8-26(35)30(28)37)21(17-38)18-40-32(25)27(36)16-22/h5-9,12,15-16,18-19,23,33,41H,10-11,13-14H2,1-4H3,(H,40,42)/t33-/m0/s1
InChIKeyOIIQOGOMFJYCMF-XIFFEERXSA-N
XLogP8.23
TPSA107.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.61
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile (CID 134196233) is 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile is Cc1ncccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3cccc(Cl)c3F)c2c1)c1cn(C2CCN(C(C)(C)C)CC2)nn1.
What is the InChIKey of 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is OIIQOGOMFJYCMF-XIFFEERXSA-N. The full InChI is InChI=1S/C34H34Cl2FN9/c1-20-24(7-6-12-39-20)33(29-19-46(44-43-29)23-10-13-45(14-11-23)34(2,3)4)41-22-15-25-31(42-28-9-5-8-26(35)30(28)37)21(17-38)18-40-32(25)27(36)16-22/h5-9,12,15-16,18-19,23,33,41H,10-11,13-14H2,1-4H3,(H,40,42)/t33-/m0/s1.
What are the key properties of 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?
6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 658.61 g/mol, XLogP of 8.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(2-methyl-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).