8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile

C32H36ClFN8O — CID 134212315

IUPAC8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H]3CCOCC3(C)C)c2c1)C1=CN(C2(C3CC3)CC2)NN1
InChIInChI=1S/C32H36ClFN8O/c1-18-22(6-7-27(34)37-18)30(25-16-42(41-40-25)32(9-10-32)20-4-5-20)38-21-12-23-28(39-26-8-11-43-17-31(26,2)3)19(14-35)15-36-29(23)24(33)13-21/h6-7,12-13,15-16,20,26,30,38,40-41H,4-5,8-11,17H2,1-3H3,(H,36,39)/t26-,30+/m1/s1
InChIKeyXLADEWMZCVJLAE-VIZCGCQYSA-N
MW603.15 g/mol
LogP6.09
Rot. Bonds8

About 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile (PubChem CID 134212315) has the molecular formula C32H36ClFN8O and a molecular weight of 603.15 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile
PubChem CID134212315
Molecular FormulaC32H36ClFN8O
Molecular Weight603.15 g/mol
Exact Mass602.27
IUPAC Name8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H]3CCOCC3(C)C)c2c1)C1=CN(C2(C3CC3)CC2)NN1
InChIInChI=1S/C32H36ClFN8O/c1-18-22(6-7-27(34)37-18)30(25-16-42(41-40-25)32(9-10-32)20-4-5-20)38-21-12-23-28(39-26-8-11-43-17-31(26,2)3)19(14-35)15-36-29(23)24(33)13-21/h6-7,12-13,15-16,20,26,30,38,40-41H,4-5,8-11,17H2,1-3H3,(H,36,39)/t26-,30+/m1/s1
InChIKeyXLADEWMZCVJLAE-VIZCGCQYSA-N
XLogP6.09
TPSA110.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.15
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]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 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile (CID 134212315) is 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H]3CCOCC3(C)C)c2c1)C1=CN(C2(C3CC3)CC2)NN1.
What is the InChIKey of 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile?
The InChIKey is XLADEWMZCVJLAE-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H36ClFN8O/c1-18-22(6-7-27(34)37-18)30(25-16-42(41-40-25)32(9-10-32)20-4-5-20)38-21-12-23-28(39-26-8-11-43-17-31(26,2)3)19(14-35)15-36-29(23)24(33)13-21/h6-7,12-13,15-16,20,26,30,38,40-41H,4-5,8-11,17H2,1-3H3,(H,36,39)/t26-,30+/m1/s1.
What are the key properties of 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile has a molecular weight of 603.15 g/mol, XLogP of 6.09, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[[(4R)-3,3-dimethyloxan-4-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).