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

C30H32ClFN10O — CID 134212381

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCc1nnc(C2(N3C=C([C@@H](Nc4cc(Cl)c5ncc(C#N)c(NCC(C)(C)C)c5c4)c4ccc(F)nc4C)NN3)CC2)o1
InChIInChI=1S/C30H32ClFN10O/c1-16-20(6-7-24(32)36-16)27(23-14-42(41-39-23)30(8-9-30)28-40-38-17(2)43-28)37-19-10-21-25(35-15-29(3,4)5)18(12-33)13-34-26(21)22(31)11-19/h6-7,10-11,13-14,27,37,39,41H,8-9,15H2,1-5H3,(H,34,35)/t27-/m0/s1
InChIKeyZUOUAZILUPYKGM-MHZLTWQESA-N
MW603.11 g/mol
LogP5.76
Rot. Bonds8

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212381) has the molecular formula C30H32ClFN10O and a molecular weight of 603.11 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212381
Molecular FormulaC30H32ClFN10O
Molecular Weight603.11 g/mol
Exact Mass602.24
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCc1nnc(C2(N3C=C([C@@H](Nc4cc(Cl)c5ncc(C#N)c(NCC(C)(C)C)c5c4)c4ccc(F)nc4C)NN3)CC2)o1
InChIInChI=1S/C30H32ClFN10O/c1-16-20(6-7-24(32)36-16)27(23-14-42(41-39-23)30(8-9-30)28-40-38-17(2)43-28)37-19-10-21-25(35-15-29(3,4)5)18(12-33)13-34-26(21)22(31)11-19/h6-7,10-11,13-14,27,37,39,41H,8-9,15H2,1-5H3,(H,34,35)/t27-/m0/s1
InChIKeyZUOUAZILUPYKGM-MHZLTWQESA-N
XLogP5.76
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.11
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)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-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212381) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is Cc1nnc(C2(N3C=C([C@@H](Nc4cc(Cl)c5ncc(C#N)c(NCC(C)(C)C)c5c4)c4ccc(F)nc4C)NN3)CC2)o1.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is ZUOUAZILUPYKGM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32ClFN10O/c1-16-20(6-7-24(32)36-16)27(23-14-42(41-39-23)30(8-9-30)28-40-38-17(2)43-28)37-19-10-21-25(35-15-29(3,4)5)18(12-33)13-34-26(21)22(31)11-19/h6-7,10-11,13-14,27,37,39,41H,8-9,15H2,1-5H3,(H,34,35)/t27-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 603.11 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(5-methyl-1,3,4-oxadiazol-2-yl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).