8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C31H33ClF2N8O — CID 134212360

IUPAC8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C(CF)CF)NN3)cccc2c1=O
InChIInChI=1S/C31H33ClF2N8O/c1-31(2,3)17-37-27-18(14-35)15-36-28-24(27)10-19(11-25(28)32)38-29(26-16-42(40-39-26)20(12-33)13-34)22-6-5-7-23-21(22)8-9-41(4)30(23)43/h5-11,15-16,20,29,38-40H,12-13,17H2,1-4H3,(H,36,37)/t29-/m0/s1
InChIKeyLFUFJWXBYJIEKH-LJAQVGFWSA-N
MW607.11 g/mol
LogP5.70
Rot. Bonds9

About 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134212360) has the molecular formula C31H33ClF2N8O and a molecular weight of 607.11 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134212360
Molecular FormulaC31H33ClF2N8O
Molecular Weight607.11 g/mol
Exact Mass606.24
IUPAC Name8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C(CF)CF)NN3)cccc2c1=O
InChIInChI=1S/C31H33ClF2N8O/c1-31(2,3)17-37-27-18(14-35)15-36-28-24(27)10-19(11-25(28)32)38-29(26-16-42(40-39-26)20(12-33)13-34)22-6-5-7-23-21(22)8-9-41(4)30(23)43/h5-11,15-16,20,29,38-40H,12-13,17H2,1-4H3,(H,36,37)/t29-/m0/s1
InChIKeyLFUFJWXBYJIEKH-LJAQVGFWSA-N
XLogP5.70
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134212360) is 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C(CF)CF)NN3)cccc2c1=O.
What is the InChIKey of 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is LFUFJWXBYJIEKH-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33ClF2N8O/c1-31(2,3)17-37-27-18(14-35)15-36-28-24(27)10-19(11-25(28)32)38-29(26-16-42(40-39-26)20(12-33)13-34)22-6-5-7-23-21(22)8-9-41(4)30(23)43/h5-11,15-16,20,29,38-40H,12-13,17H2,1-4H3,(H,36,37)/t29-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 607.11 g/mol, XLogP of 5.70, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[3-(1,3-difluoropropan-2-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).