6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C33H32Cl4FN9 — CID 134212152

IUPAC6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cnc(Cl)cc3Cl)NN2)CC1
InChIInChI=1S/C33H32Cl4FN9/c1-33(2,3)46-8-6-21(7-9-46)47-17-28(44-45-47)32(23-16-40-29(37)13-24(23)34)43-20-10-22-30(42-19-4-5-27(38)25(35)11-19)18(14-39)15-41-31(22)26(36)12-20/h4-5,10-13,15-17,21,32,43-45H,6-9H2,1-3H3,(H,41,42)/t32-/m0/s1
InChIKeyWEFAFZSAAOAUDY-YTTGMZPUSA-N
MW715.49 g/mol
LogP8.58
Rot. Bonds7

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134212152) has the molecular formula C33H32Cl4FN9 and a molecular weight of 715.49 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID134212152
Molecular FormulaC33H32Cl4FN9
Molecular Weight715.49 g/mol
Exact Mass713.15
IUPAC Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cnc(Cl)cc3Cl)NN2)CC1
InChIInChI=1S/C33H32Cl4FN9/c1-33(2,3)46-8-6-21(7-9-46)47-17-28(44-45-47)32(23-16-40-29(37)13-24(23)34)43-20-10-22-30(42-19-4-5-27(38)25(35)11-19)18(14-39)15-41-31(22)26(36)12-20/h4-5,10-13,15-17,21,32,43-45H,6-9H2,1-3H3,(H,41,42)/t32-/m0/s1
InChIKeyWEFAFZSAAOAUDY-YTTGMZPUSA-N
XLogP8.58
TPSA104.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.49
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134212152) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cnc(Cl)cc3Cl)NN2)CC1.
What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is WEFAFZSAAOAUDY-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H32Cl4FN9/c1-33(2,3)46-8-6-21(7-9-46)47-17-28(44-45-47)32(23-16-40-29(37)13-24(23)34)43-20-10-22-30(42-19-4-5-27(38)25(35)11-19)18(14-39)15-41-31(22)26(36)12-20/h4-5,10-13,15-17,21,32,43-45H,6-9H2,1-3H3,(H,41,42)/t32-/m0/s1.
What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 715.49 g/mol, XLogP of 8.58, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4,6-dichloro-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).