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

C34H36Cl2FN9O — CID 134212128

IUPAC6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCOc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)cn1
InChIInChI=1S/C34H36Cl2FN9O/c1-34(2,3)45-11-9-24(10-12-45)46-19-29(43-44-46)32(20-5-8-30(47-4)39-17-20)42-23-13-25-31(41-22-6-7-28(37)26(35)14-22)21(16-38)18-40-33(25)27(36)15-23/h5-8,13-15,17-19,24,32,42-44H,9-12H2,1-4H3,(H,40,41)/t32-/m0/s1
InChIKeyHTNZWFGHOKFUBB-YTTGMZPUSA-N
MW676.63 g/mol
LogP7.28
Rot. Bonds8

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134212128) has the molecular formula C34H36Cl2FN9O and a molecular weight of 676.63 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID134212128
Molecular FormulaC34H36Cl2FN9O
Molecular Weight676.63 g/mol
Exact Mass675.24
IUPAC Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCOc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)cn1
InChIInChI=1S/C34H36Cl2FN9O/c1-34(2,3)45-11-9-24(10-12-45)46-19-29(43-44-46)32(20-5-8-30(47-4)39-17-20)42-23-13-25-31(41-22-6-7-28(37)26(35)14-22)21(16-38)18-40-33(25)27(36)15-23/h5-8,13-15,17-19,24,32,42-44H,9-12H2,1-4H3,(H,40,41)/t32-/m0/s1
InChIKeyHTNZWFGHOKFUBB-YTTGMZPUSA-N
XLogP7.28
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.63
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134212128) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-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]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is COc1ccc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)C2=CN(C3CCN(C(C)(C)C)CC3)NN2)cn1.
What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is HTNZWFGHOKFUBB-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H36Cl2FN9O/c1-34(2,3)45-11-9-24(10-12-45)46-19-29(43-44-46)32(20-5-8-30(47-4)39-17-20)42-23-13-25-31(41-22-6-7-28(37)26(35)14-22)21(16-38)18-40-33(25)27(36)15-23/h5-8,13-15,17-19,24,32,42-44H,9-12H2,1-4H3,(H,40,41)/t32-/m0/s1.
What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(6-methoxy-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]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 676.63 g/mol, XLogP of 7.28, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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]-(6-methoxy-3-pyridinyl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).