4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C29H27ClF4N8 — CID 134212290

IUPAC4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC3C4CCCC43)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1
InChIInChI=1S/C29H27ClF4N8/c1-14-17(5-6-23(31)37-14)27(22-13-42(41-40-22)28(7-8-28)29(32,33)34)38-16-9-20-24(39-25-18-3-2-4-19(18)25)15(11-35)12-36-26(20)21(30)10-16/h5-6,9-10,12-13,18-19,25,27,38,40-41H,2-4,7-8H2,1H3,(H,36,39)/t18?,19?,25?,27-/m0/s1
InChIKeyNUXCGKBSHXTCOF-FECYQZAMSA-N
MW599.04 g/mol
LogP6.23
Rot. Bonds7

About 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212290) has the molecular formula C29H27ClF4N8 and a molecular weight of 599.04 g/mol. Its IUPAC name is 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212290
Molecular FormulaC29H27ClF4N8
Molecular Weight599.04 g/mol
Exact Mass598.20
IUPAC Name4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC3C4CCCC43)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1
InChIInChI=1S/C29H27ClF4N8/c1-14-17(5-6-23(31)37-14)27(22-13-42(41-40-22)28(7-8-28)29(32,33)34)38-16-9-20-24(39-25-18-3-2-4-19(18)25)15(11-35)12-36-26(20)21(30)10-16/h5-6,9-10,12-13,18-19,25,27,38,40-41H,2-4,7-8H2,1H3,(H,36,39)/t18?,19?,25?,27-/m0/s1
InChIKeyNUXCGKBSHXTCOF-FECYQZAMSA-N
XLogP6.23
TPSA100.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.04
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]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 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212290) is 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC3C4CCCC43)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.
What is the InChIKey of 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is NUXCGKBSHXTCOF-FECYQZAMSA-N. The full InChI is InChI=1S/C29H27ClF4N8/c1-14-17(5-6-23(31)37-14)27(22-13-42(41-40-22)28(7-8-28)29(32,33)34)38-16-9-20-24(39-25-18-3-2-4-19(18)25)15(11-35)12-36-26(20)21(30)10-16/h5-6,9-10,12-13,18-19,25,27,38,40-41H,2-4,7-8H2,1H3,(H,36,39)/t18?,19?,25?,27-/m0/s1.
What are the key properties of 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 599.04 g/mol, XLogP of 6.23, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bicyclo[3.1.0]hexanylamino)-8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).