4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

C24H22F4N6O3 — CID 66634403

IUPAC4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CCN1C(=O)O
InChIInChI=1S/C24H22F4N6O3/c1-14-13-33(6-7-34(14)23(36)37)20-3-2-17(12-30-20)22(35)32-11-15-8-18(25)21(31-10-15)16-4-5-29-19(9-16)24(26,27)28/h2-5,8-10,12,14H,6-7,11,13H2,1H3,(H,32,35)(H,36,37)
InChIKeyLQNBPEIDSOEUNZ-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.82
Rot. Bonds5

About 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 66634403) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID66634403
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Name4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CCN1C(=O)O
InChIInChI=1S/C24H22F4N6O3/c1-14-13-33(6-7-34(14)23(36)37)20-3-2-17(12-30-20)22(35)32-11-15-8-18(25)21(31-10-15)16-4-5-29-19(9-16)24(26,27)28/h2-5,8-10,12,14H,6-7,11,13H2,1H3,(H,32,35)(H,36,37)
InChIKeyLQNBPEIDSOEUNZ-UHFFFAOYSA-N
XLogP3.82
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 86679720
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-pyrazin-2-ylpyridine-3-carboxamide
CID 56597105
N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-6-pyridazin-3-ylpyridine-3-carboxamide
CID 118500228
N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-methyl-3-pyridinyl]methyl]-6-pyrazin-2-ylpyridine-3-carboxamide
CID 118500236
N-benzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155589
N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide
CID 118500233
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-9-oxofluorene-2-carboxamide
CID 134149975
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155580
4-pyrimidin-5-yl-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]benzamide
CID 89468197
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
5-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 166297232
N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298229

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (CID 66634403) is 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CCN1C(=O)O.
What is the InChIKey of 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is LQNBPEIDSOEUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c1-14-13-33(6-7-34(14)23(36)37)20-3-2-17(12-30-20)22(35)32-11-15-8-18(25)21(31-10-15)16-4-5-29-19(9-16)24(26,27)28/h2-5,8-10,12,14H,6-7,11,13H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 518.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 66634403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).