methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C31H36ClFN6O3 — CID 177322692

IUPACmethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(Nc4ccc(Cl)c(F)c4)c(C4CCCC4)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C31H36ClFN6O3/c1-18-14-25(35-19(2)26(18)30(41)42-5)38-12-13-39(31(3,4)17-38)29(40)24-16-34-28(27(37-24)20-8-6-7-9-20)36-21-10-11-22(32)23(33)15-21/h10-11,14-16,20H,6-9,12-13,17H2,1-5H3,(H,34,36)
InChIKeyYIMIENSTBZXNIJ-UHFFFAOYSA-N
MW595.12 g/mol
LogP6.21
Rot. Bonds6

About methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322692) has the molecular formula C31H36ClFN6O3 and a molecular weight of 595.12 g/mol. Its IUPAC name is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322692
Molecular FormulaC31H36ClFN6O3
Molecular Weight595.12 g/mol
Exact Mass594.25
IUPAC Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(Nc4ccc(Cl)c(F)c4)c(C4CCCC4)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C31H36ClFN6O3/c1-18-14-25(35-19(2)26(18)30(41)42-5)38-12-13-39(31(3,4)17-38)29(40)24-16-34-28(27(37-24)20-8-6-7-9-20)36-21-10-11-22(32)23(33)15-21/h10-11,14-16,20H,6-9,12-13,17H2,1-5H3,(H,34,36)
InChIKeyYIMIENSTBZXNIJ-UHFFFAOYSA-N
XLogP6.21
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177323005
methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 170606073
methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 163389880
methyl 6-[4-[5-(2,3-dihydro-1H-inden-2-ylamino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322956
methyl 6-[3,3-dimethyl-4-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322682
methyl 6-[4-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322861
6-[3,3-dimethyl-4-[5-(3-methylbutylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 177323017
6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 175970339
6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389362
6-[3,3-dimethyl-4-[5-[(4-methylphenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 177323004
6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 177323012
6-[4-[3-(4-chloro-3-fluorophenyl)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389567

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322692) is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(Nc4ccc(Cl)c(F)c4)c(C4CCCC4)n3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is YIMIENSTBZXNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN6O3/c1-18-14-25(35-19(2)26(18)30(41)42-5)38-12-13-39(31(3,4)17-38)29(40)24-16-34-28(27(37-24)20-8-6-7-9-20)36-21-10-11-22(32)23(33)15-21/h10-11,14-16,20H,6-9,12-13,17H2,1-5H3,(H,34,36).
What are the key properties of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 595.12 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-cyclopentylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).