8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

C29H31ClF3N7 — CID 161345107

IUPAC8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
SMILES[2H]C1=C([C@@H](Nc2cc(Cl)c3ncc(C#C)c(NC([2H])([2H])C(C)(C)C)c3c2)c2ccc(F)nc2C)NNN1C1(C(F)F)CC1
InChIInChI=1S/C29H31ClF3N7/c1-6-17-13-34-25-20(24(17)35-15-28(3,4)5)11-18(12-21(25)30)37-26(19-7-8-23(31)36-16(19)2)22-14-40(39-38-22)29(9-10-29)27(32)33/h1,7-8,11-14,26-27,37-39H,9-10,15H2,2-5H3,(H,34,35)/t26-/m0/s1/i14D,15D2
InChIKeySIRACHMLOSWYIB-FZWWWEHZSA-N
MW573.08 g/mol
LogP6.29
Rot. Bonds8

About 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 161345107) has the molecular formula C29H31ClF3N7 and a molecular weight of 573.08 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

Compound Name8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
PubChem CID161345107
Molecular FormulaC29H31ClF3N7
Molecular Weight573.08 g/mol
Exact Mass572.25
IUPAC Name8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
SMILES[2H]C1=C([C@@H](Nc2cc(Cl)c3ncc(C#C)c(NC([2H])([2H])C(C)(C)C)c3c2)c2ccc(F)nc2C)NNN1C1(C(F)F)CC1
InChIInChI=1S/C29H31ClF3N7/c1-6-17-13-34-25-20(24(17)35-15-28(3,4)5)11-18(12-21(25)30)37-26(19-7-8-23(31)36-16(19)2)22-14-40(39-38-22)29(9-10-29)27(32)33/h1,7-8,11-14,26-27,37-39H,9-10,15H2,2-5H3,(H,34,35)/t26-/m0/s1/i14D,15D2
InChIKeySIRACHMLOSWYIB-FZWWWEHZSA-N
XLogP6.29
TPSA77.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.08
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine with MolForge

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Related Compounds

8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,6-dimethyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 159836160
6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 160869264
8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 159330758
8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-[(3,3-dimethyloxan-4-yl)amino]quinoline-3-carbonitrile
CID 159403632
8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 160561426
8-chloro-6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 162370586
8-chloro-6-N-[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 159517236
8-chloro-4-N-[(R)-cyclopropyl(phenyl)methyl]-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
CID 160567688
5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile
CID 161423040
8-chloro-6-N-[(R)-(2-chloro-3-pyridinyl)-deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 160759397
8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
CID 157213431
8-chloro-6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2-fluoro-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 162370585

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?
The IUPAC name of 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 161345107) is 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.
What is the SMILES notation for 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?
The canonical SMILES for 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is [2H]C1=C([C@@H](Nc2cc(Cl)c3ncc(C#C)c(NC([2H])([2H])C(C)(C)C)c3c2)c2ccc(F)nc2C)NNN1C1(C(F)F)CC1.
What is the InChIKey of 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?
The InChIKey is SIRACHMLOSWYIB-FZWWWEHZSA-N. The full InChI is InChI=1S/C29H31ClF3N7/c1-6-17-13-34-25-20(24(17)35-15-28(3,4)5)11-18(12-21(25)30)37-26(19-7-8-23(31)36-16(19)2)22-14-40(39-38-22)29(9-10-29)27(32)33/h1,7-8,11-14,26-27,37-39H,9-10,15H2,2-5H3,(H,34,35)/t26-/m0/s1/i14D,15D2.
What are the key properties of 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?
8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 573.08 g/mol, XLogP of 6.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-N-[(S)-[4-deuterio-3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(1,1-dideuterio-2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 161345107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).