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

C28H25ClF6N8 — CID 134212298

IUPAC8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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(NCC3(C(F)F)CC3)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1
InChIInChI=1S/C28H25ClF6N8/c1-14-17(2-3-21(30)39-14)24(20-12-43(42-41-20)27(6-7-27)28(33,34)35)40-16-8-18-22(38-13-26(4-5-26)25(31)32)15(10-36)11-37-23(18)19(29)9-16/h2-3,8-9,11-12,24-25,40-42H,4-7,13H2,1H3,(H,37,38)/t24-/m0/s1
InChIKeyKJHWXHFTUNNKAD-DEOSSOPVSA-N
MW623.01 g/mol
LogP6.47
Rot. Bonds9

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

8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212298) has the molecular formula C28H25ClF6N8 and a molecular weight of 623.01 g/mol. Its IUPAC name is 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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 Name8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212298
Molecular FormulaC28H25ClF6N8
Molecular Weight623.01 g/mol
Exact Mass622.18
IUPAC Name8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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(NCC3(C(F)F)CC3)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1
InChIInChI=1S/C28H25ClF6N8/c1-14-17(2-3-21(30)39-14)24(20-12-43(42-41-20)27(6-7-27)28(33,34)35)40-16-8-18-22(38-13-26(4-5-26)25(31)32)15(10-36)11-37-23(18)19(29)9-16/h2-3,8-9,11-12,24-25,40-42H,4-7,13H2,1H3,(H,37,38)/t24-/m0/s1
InChIKeyKJHWXHFTUNNKAD-DEOSSOPVSA-N
XLogP6.47
TPSA100.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.01
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212298) is 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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(NCC3(C(F)F)CC3)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.
What is the InChIKey of 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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 KJHWXHFTUNNKAD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25ClF6N8/c1-14-17(2-3-21(30)39-14)24(20-12-43(42-41-20)27(6-7-27)28(33,34)35)40-16-8-18-22(38-13-26(4-5-26)25(31)32)15(10-36)11-37-23(18)19(29)9-16/h2-3,8-9,11-12,24-25,40-42H,4-7,13H2,1H3,(H,37,38)/t24-/m0/s1.
What are the key properties of 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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 623.01 g/mol, XLogP of 6.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[[1-(difluoromethyl)cyclopropyl]methylamino]-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 134212298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).