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

C24H22F4N6O3 — CID 66633856

IUPAC4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CCN1C(=O)O
InChIInChI=1S/C24H22F4N6O3/c1-14-13-33(6-7-34(14)23(36)37)17-2-3-19(30-12-17)22(35)32-11-15-8-18(25)21(31-10-15)16-4-5-29-20(9-16)24(26,27)28/h2-5,8-10,12,14H,6-7,11,13H2,1H3,(H,32,35)(H,36,37)
InChIKeyAFPCYNASYFAZQV-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.82
Rot. Bonds5

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

4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 66633856) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID66633856
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Name4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CCN1C(=O)O
InChIInChI=1S/C24H22F4N6O3/c1-14-13-33(6-7-34(14)23(36)37)17-2-3-19(30-12-17)22(35)32-11-15-8-18(25)21(31-10-15)16-4-5-29-20(9-16)24(26,27)28/h2-5,8-10,12,14H,6-7,11,13H2,1H3,(H,32,35)(H,36,37)
InChIKeyAFPCYNASYFAZQV-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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid (CID 66633856) is 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CCN1C(=O)O.
What is the InChIKey of 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is AFPCYNASYFAZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c1-14-13-33(6-7-34(14)23(36)37)17-2-3-19(30-12-17)22(35)32-11-15-8-18(25)21(31-10-15)16-4-5-29-20(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-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-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-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 66633856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).