6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C32H36Cl2FN9O — CID 170924779

IUPAC6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCc1ocnc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)/C(=C/NC1CCN(C(C)(C)C)CC1)NN
InChIInChI=1S/C32H36Cl2FN9O/c1-18-28(40-17-45-18)31(27(43-37)16-38-20-7-9-44(10-8-20)32(2,3)4)42-22-11-23-29(41-21-5-6-26(35)24(33)12-21)19(14-36)15-39-30(23)25(34)13-22/h5-6,11-13,15-17,20,31,38,42-43H,7-10,37H2,1-4H3,(H,39,41)/b27-16-/t31-/m1/s1
InChIKeyDRJQYEJZOVGUHM-UYPUFUIXSA-N
MW652.61 g/mol
LogP6.90
Rot. Bonds9

About 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 170924779) has the molecular formula C32H36Cl2FN9O and a molecular weight of 652.61 g/mol. Its IUPAC name is 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID170924779
Molecular FormulaC32H36Cl2FN9O
Molecular Weight652.61 g/mol
Exact Mass651.24
IUPAC Name6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCc1ocnc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)/C(=C/NC1CCN(C(C)(C)C)CC1)NN
InChIInChI=1S/C32H36Cl2FN9O/c1-18-28(40-17-45-18)31(27(43-37)16-38-20-7-9-44(10-8-20)32(2,3)4)42-22-11-23-29(41-21-5-6-26(35)24(33)12-21)19(14-36)15-39-30(23)25(34)13-22/h5-6,11-13,15-17,20,31,38,42-43H,7-10,37H2,1-4H3,(H,39,41)/b27-16-/t31-/m1/s1
InChIKeyDRJQYEJZOVGUHM-UYPUFUIXSA-N
XLogP6.90
TPSA140.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.61
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile with MolForge

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Related Compounds

(R)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(4-methyloxazol-5-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)quinoline-3-carbonitrile
CID 124181041
(S)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(5-methyloxazol-4-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)quinoline-3-carbonitrile
CID 124181045
(R)-8-chloro-4-((3-chloro-4-fluoro-phenyl)amino)-6-(((1-isopropyl-1H-1,2,3-triazol-4-yl)(oxazol-5-yl)methyl)-amino)quinoline-3-carbonitrile
CID 124181080
(R)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(4-methyloxazol-5-yl)methyl)amino)-4-(neopentylamino)quinoline-3-carbonitrile
CID 124181445
(S)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(2,5-dimethyloxazol-4-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)quinoline-3-carbonitrile
CID 134212116
(R)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(oxazol-5-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)quinoline-3-carbonitrile
CID 134212133
(S)-6-(((1-(tert-butyl)-1H-1,2,3-triazol-4-yl)(oxazol-4-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)-quinoline-3-carbonitrile
CID 134212142
(S)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)-6-(((1-isopropyl-1H-1,2,3-triazol-4-yl)(oxazol-4-yl)methyl)amino)quinoline-3-carbonitrile
CID 134212145
(S)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(oxazol-4-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)-quinoline-3-carbonitrile
CID 134212174
(S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(2,5-dimethyloxazol-4-yl)methyl)amino)-4-(neopentylamino)quinoline-3-carbonitrile
CID 134212300
(S)-8-chloro-4-((3,4-dichloro-2-fluorophenyl)amino)-6-((o)(azol-4-yl(1-(1-(oxetan-3-yl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)methyl)amino)quinoline-3-carbonitrile
CID 161477975
8-chloro-4-(((S)-2-hydroxy-1-phenylethyl)amino)-6-(((S)-o)(azol-4-yl(1H-1,2,3-triazol-4-yl)methyl)amino)quinoline-3-carbonitrile
CID 162234338

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 170924779) is 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is Cc1ocnc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)/C(=C/NC1CCN(C(C)(C)C)CC1)NN.
What is the InChIKey of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is DRJQYEJZOVGUHM-UYPUFUIXSA-N. The full InChI is InChI=1S/C32H36Cl2FN9O/c1-18-28(40-17-45-18)31(27(43-37)16-38-20-7-9-44(10-8-20)32(2,3)4)42-22-11-23-29(41-21-5-6-26(35)24(33)12-21)19(14-36)15-39-30(23)25(34)13-22/h5-6,11-13,15-17,20,31,38,42-43H,7-10,37H2,1-4H3,(H,39,41)/b27-16-/t31-/m1/s1.
What are the key properties of 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 652.61 g/mol, XLogP of 6.90, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z,1S)-3-[(1-tert-butylpiperidin-4-yl)amino]-2-hydrazinyl-1-(5-methyl-1,3-oxazol-4-yl)prop-2-enyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 170924779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).