8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile

C33H35ClF4N8O — CID 166653892

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile
SMILESC=C(c1ccnc(OC)c1/C=C\C)[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=C(F)N(C2(C(F)(F)F)CC2)NN1
InChIInChI=1S/C33H35ClF4N8O/c1-7-8-22-21(9-12-40-30(22)47-6)18(2)25(28-29(35)46(45-44-28)32(10-11-32)33(36,37)38)43-20-13-23-26(42-17-31(3,4)5)19(15-39)16-41-27(23)24(34)14-20/h7-9,12-14,16,25,43-45H,2,10-11,17H2,1,3-6H3,(H,41,42)/b8-7-/t25-/m0/s1
InChIKeyCXLIPRIMGBLYGP-UTBBOMKLSA-N
MW671.14 g/mol
LogP7.71
Rot. Bonds10

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile (PubChem CID 166653892) has the molecular formula C33H35ClF4N8O and a molecular weight of 671.14 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile
PubChem CID166653892
Molecular FormulaC33H35ClF4N8O
Molecular Weight671.14 g/mol
Exact Mass670.26
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile
SMILESC=C(c1ccnc(OC)c1/C=C\C)[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=C(F)N(C2(C(F)(F)F)CC2)NN1
InChIInChI=1S/C33H35ClF4N8O/c1-7-8-22-21(9-12-40-30(22)47-6)18(2)25(28-29(35)46(45-44-28)32(10-11-32)33(36,37)38)43-20-13-23-26(42-17-31(3,4)5)19(15-39)16-41-27(23)24(34)14-20/h7-9,12-14,16,25,43-45H,2,10-11,17H2,1,3-6H3,(H,41,42)/b8-7-/t25-/m0/s1
InChIKeyCXLIPRIMGBLYGP-UTBBOMKLSA-N
XLogP7.71
TPSA110.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile (CID 166653892) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile is C=C(c1ccnc(OC)c1/C=C\C)[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=C(F)N(C2(C(F)(F)F)CC2)NN1.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile?
The InChIKey is CXLIPRIMGBLYGP-UTBBOMKLSA-N. The full InChI is InChI=1S/C33H35ClF4N8O/c1-7-8-22-21(9-12-40-30(22)47-6)18(2)25(28-29(35)46(45-44-28)32(10-11-32)33(36,37)38)43-20-13-23-26(42-17-31(3,4)5)19(15-39)16-41-27(23)24(34)14-20/h7-9,12-14,16,25,43-45H,2,10-11,17H2,1,3-6H3,(H,41,42)/b8-7-/t25-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile has a molecular weight of 671.14 g/mol, XLogP of 7.71, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1S)-1-[4-fluoro-3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 166653892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).