8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C31H31ClF2N8O — CID 134196164

IUPAC8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCN1Cc2c(cccc2[C@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cn(C3(C(F)F)CC3)nn2)C1=O
InChIInChI=1S/C31H31ClF2N8O/c1-30(2,3)16-37-25-17(12-35)13-36-26-21(25)10-18(11-23(26)32)38-27(19-6-5-7-20-22(19)14-41(4)28(20)43)24-15-42(40-39-24)31(8-9-31)29(33)34/h5-7,10-11,13,15,27,29,38H,8-9,14,16H2,1-4H3,(H,36,37)/t27-/m0/s1
InChIKeyUSAJLUYYGYZADF-MHZLTWQESA-N
MW605.09 g/mol
LogP6.35
Rot. Bonds8

About 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196164) has the molecular formula C31H31ClF2N8O and a molecular weight of 605.09 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134196164
Molecular FormulaC31H31ClF2N8O
Molecular Weight605.09 g/mol
Exact Mass604.23
IUPAC Name8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCN1Cc2c(cccc2[C@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cn(C3(C(F)F)CC3)nn2)C1=O
InChIInChI=1S/C31H31ClF2N8O/c1-30(2,3)16-37-25-17(12-35)13-36-26-21(25)10-18(11-23(26)32)38-27(19-6-5-7-20-22(19)14-41(4)28(20)43)24-15-42(40-39-24)31(8-9-31)29(33)34/h5-7,10-11,13,15,27,29,38H,8-9,14,16H2,1-4H3,(H,36,37)/t27-/m0/s1
InChIKeyUSAJLUYYGYZADF-MHZLTWQESA-N
XLogP6.35
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196164) is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CN1Cc2c(cccc2[C@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cn(C3(C(F)F)CC3)nn2)C1=O.
What is the InChIKey of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is USAJLUYYGYZADF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31ClF2N8O/c1-30(2,3)16-37-25-17(12-35)13-36-26-21(25)10-18(11-23(26)32)38-27(19-6-5-7-20-22(19)14-41(4)28(20)43)24-15-42(40-39-24)31(8-9-31)29(33)34/h5-7,10-11,13,15,27,29,38H,8-9,14,16H2,1-4H3,(H,36,37)/t27-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 605.09 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methyl-1-oxo-3H-isoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).