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

C34H32Cl2F2N8 — CID 155314427

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5c(F)cccc5F)c(C#N)cnc34)c3ccc(Cl)cc3)nn2)CC1
InChIInChI=1S/C34H32Cl2F2N8/c1-34(2,3)45-13-11-24(12-14-45)46-19-29(43-44-46)31(20-7-9-22(35)10-8-20)41-28-16-23(36)15-25-30(21(17-39)18-40-32(25)28)42-33-26(37)5-4-6-27(33)38/h4-10,15-16,18-19,24,31,41H,11-14H2,1-3H3,(H,40,42)/t31-/m0/s1
InChIKeyQFPUBUSLODIVRM-HKBQPEDESA-N
MW661.59 g/mol
LogP8.66
Rot. Bonds7

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

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile (PubChem CID 155314427) has the molecular formula C34H32Cl2F2N8 and a molecular weight of 661.59 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile
PubChem CID155314427
Molecular FormulaC34H32Cl2F2N8
Molecular Weight661.59 g/mol
Exact Mass660.21
IUPAC Name8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5c(F)cccc5F)c(C#N)cnc34)c3ccc(Cl)cc3)nn2)CC1
InChIInChI=1S/C34H32Cl2F2N8/c1-34(2,3)45-13-11-24(12-14-45)46-19-29(43-44-46)31(20-7-9-22(35)10-8-20)41-28-16-23(36)15-25-30(21(17-39)18-40-32(25)28)42-33-26(37)5-4-6-27(33)38/h4-10,15-16,18-19,24,31,41H,11-14H2,1-3H3,(H,40,42)/t31-/m0/s1
InChIKeyQFPUBUSLODIVRM-HKBQPEDESA-N
XLogP8.66
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.59
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)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]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile (CID 155314427) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5c(F)cccc5F)c(C#N)cnc34)c3ccc(Cl)cc3)nn2)CC1.
What is the InChIKey of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile?
The InChIKey is QFPUBUSLODIVRM-HKBQPEDESA-N. The full InChI is InChI=1S/C34H32Cl2F2N8/c1-34(2,3)45-13-11-24(12-14-45)46-19-29(43-44-46)31(20-7-9-22(35)10-8-20)41-28-16-23(36)15-25-30(21(17-39)18-40-32(25)28)42-33-26(37)5-4-6-27(33)38/h4-10,15-16,18-19,24,31,41H,11-14H2,1-3H3,(H,40,42)/t31-/m0/s1.
What are the key properties of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile?
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile has a molecular weight of 661.59 g/mol, XLogP of 8.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(2,6-difluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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