6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C29H35FN6O4 — CID 177322702

IUPAC6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCO[C@H](C)c1nc(C(=O)N2CCN(c3cc(C)c(C(=O)O)c(C)n3)CC2(C)C)cnc1NCc1ccc(F)cc1
InChIInChI=1S/C29H35FN6O4/c1-17-13-23(33-18(2)24(17)28(38)39)35-11-12-36(29(4,5)16-35)27(37)22-15-32-26(25(34-22)19(3)40-6)31-14-20-7-9-21(30)10-8-20/h7-10,13,15,19H,11-12,14,16H2,1-6H3,(H,31,32)(H,38,39)/t19-/m1/s1
InChIKeyKUGOCSXSOQSKNM-LJQANCHMSA-N
MW550.64 g/mol
LogP4.39
Rot. Bonds8

About 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 177322702) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID177322702
Molecular FormulaC29H35FN6O4
Molecular Weight550.64 g/mol
Exact Mass550.27
IUPAC Name6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCO[C@H](C)c1nc(C(=O)N2CCN(c3cc(C)c(C(=O)O)c(C)n3)CC2(C)C)cnc1NCc1ccc(F)cc1
InChIInChI=1S/C29H35FN6O4/c1-17-13-23(33-18(2)24(17)28(38)39)35-11-12-36(29(4,5)16-35)27(37)22-15-32-26(25(34-22)19(3)40-6)31-14-20-7-9-21(30)10-8-20/h7-10,13,15,19H,11-12,14,16H2,1-6H3,(H,31,32)(H,38,39)/t19-/m1/s1
InChIKeyKUGOCSXSOQSKNM-LJQANCHMSA-N
XLogP4.39
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid with MolForge

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Related Compounds

Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
US10188653, Example 8
CID 118366274
2-(4-Carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 83289272
2-(4-Carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 86769134
Methyl 2-(1-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-3-YL)pyridine-3-carboxylate
CID 22423798
[2-[4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 10188323
6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 57190452
tert-butyl 6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]pyridine-3-carboxylate
CID 57245061
Ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
CID 59738264
Methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
CID 59738267
Tert-butyl 6-[4-({[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}amino)piperidin-1-yl]nicotinate
CID 59743962
6-[(3S)-3-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 66857281

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 177322702) is 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is CO[C@H](C)c1nc(C(=O)N2CCN(c3cc(C)c(C(=O)O)c(C)n3)CC2(C)C)cnc1NCc1ccc(F)cc1.
What is the InChIKey of 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is KUGOCSXSOQSKNM-LJQANCHMSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-17-13-23(33-18(2)24(17)28(38)39)35-11-12-36(29(4,5)16-35)27(37)22-15-32-26(25(34-22)19(3)40-6)31-14-20-7-9-21(30)10-8-20/h7-10,13,15,19H,11-12,14,16H2,1-6H3,(H,31,32)(H,38,39)/t19-/m1/s1.
What are the key properties of 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 550.64 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[(4-fluorophenyl)methylamino]-6-[(1R)-1-methoxyethyl]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177322702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).