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

C28H25ClF4N8O — CID 134212293

IUPAC8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC3C4COCC43)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1
InChIInChI=1S/C28H25ClF4N8O/c1-13-16(2-3-22(30)36-13)26(21-10-41(40-39-21)27(4-5-27)28(31,32)33)37-15-6-17-23(38-24-18-11-42-12-19(18)24)14(8-34)9-35-25(17)20(29)7-15/h2-3,6-7,9-10,18-19,24,26,37,39-40H,4-5,11-12H2,1H3,(H,35,38)/t18?,19?,24?,26-/m0/s1
InChIKeyRDJIXSHRRQRZDR-DPGRZKTBSA-N
MW601.01 g/mol
LogP5.07
Rot. Bonds7

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

8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile (PubChem CID 134212293) has the molecular formula C28H25ClF4N8O and a molecular weight of 601.01 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile
PubChem CID134212293
Molecular FormulaC28H25ClF4N8O
Molecular Weight601.01 g/mol
Exact Mass600.18
IUPAC Name8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC3C4COCC43)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1
InChIInChI=1S/C28H25ClF4N8O/c1-13-16(2-3-22(30)36-13)26(21-10-41(40-39-21)27(4-5-27)28(31,32)33)37-15-6-17-23(38-24-18-11-42-12-19(18)24)14(8-34)9-35-25(17)20(29)7-15/h2-3,6-7,9-10,18-19,24,26,37,39-40H,4-5,11-12H2,1H3,(H,35,38)/t18?,19?,24?,26-/m0/s1
InChIKeyRDJIXSHRRQRZDR-DPGRZKTBSA-N
XLogP5.07
TPSA110.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 55.07
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)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile (CID 134212293) is 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC3C4COCC43)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.
What is the InChIKey of 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile?
The InChIKey is RDJIXSHRRQRZDR-DPGRZKTBSA-N. The full InChI is InChI=1S/C28H25ClF4N8O/c1-13-16(2-3-22(30)36-13)26(21-10-41(40-39-21)27(4-5-27)28(31,32)33)37-15-6-17-23(38-24-18-11-42-12-19(18)24)14(8-34)9-35-25(17)20(29)7-15/h2-3,6-7,9-10,18-19,24,26,37,39-40H,4-5,11-12H2,1H3,(H,35,38)/t18?,19?,24?,26-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile has a molecular weight of 601.01 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(3-oxabicyclo[3.1.0]hexan-6-ylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).