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

C33H36ClF2IN8O — CID 134213429

IUPAC8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)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(I)N(C2(C(F)F)CC2)NN1
InChIInChI=1S/C33H36ClF2IN8O/c1-7-8-22-21(9-12-39-30(22)46-6)18(2)25(28-29(37)45(44-43-28)33(10-11-33)31(35)36)42-20-13-23-26(41-17-32(3,4)5)19(15-38)16-40-27(23)24(34)14-20/h7-9,12-14,16,25,31,42-44H,2,10-11,17H2,1,3-6H3,(H,40,41)/b8-7-/t25-/m0/s1
InChIKeyVKWQAOJQZXSDSR-UTBBOMKLSA-N
MW761.06 g/mol
LogP7.88
Rot. Bonds11

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

8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134213429) has the molecular formula C33H36ClF2IN8O and a molecular weight of 761.06 g/mol. Its IUPAC name is 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134213429
Molecular FormulaC33H36ClF2IN8O
Molecular Weight761.06 g/mol
Exact Mass760.17
IUPAC Name8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)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(I)N(C2(C(F)F)CC2)NN1
InChIInChI=1S/C33H36ClF2IN8O/c1-7-8-22-21(9-12-39-30(22)46-6)18(2)25(28-29(37)45(44-43-28)33(10-11-33)31(35)36)42-20-13-23-26(41-17-32(3,4)5)19(15-38)16-40-27(23)24(34)14-20/h7-9,12-14,16,25,31,42-44H,2,10-11,17H2,1,3-6H3,(H,40,41)/b8-7-/t25-/m0/s1
InChIKeyVKWQAOJQZXSDSR-UTBBOMKLSA-N
XLogP7.88
TPSA110.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.06
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)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-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134213429) is 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)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(I)N(C2(C(F)F)CC2)NN1.
What is the InChIKey of 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is VKWQAOJQZXSDSR-UTBBOMKLSA-N. The full InChI is InChI=1S/C33H36ClF2IN8O/c1-7-8-22-21(9-12-39-30(22)46-6)18(2)25(28-29(37)45(44-43-28)33(10-11-33)31(35)36)42-20-13-23-26(41-17-32(3,4)5)19(15-38)16-40-27(23)24(34)14-20/h7-9,12-14,16,25,31,42-44H,2,10-11,17H2,1,3-6H3,(H,40,41)/b8-7-/t25-/m0/s1.
What are the key properties of 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 761.06 g/mol, XLogP of 7.88, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(1S)-1-[3-[1-(difluoromethyl)cyclopropyl]-4-iodo-1,2-dihydrotriazol-5-yl]-2-[2-methoxy-3-[(Z)-prop-1-enyl]-4-pyridinyl]prop-2-enyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134213429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).