(2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid

C22H23F2N5O2 — CID 90446034

IUPAC(2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
SMILESCc1cc(-c2ncc(F)c(N3CCC[C@H](C)[C@@H]3C(=O)O)n2)nn1Cc1ccccc1F
InChIInChI=1S/C22H23F2N5O2/c1-13-6-5-9-28(19(13)22(30)31)21-17(24)11-25-20(26-21)18-10-14(2)29(27-18)12-15-7-3-4-8-16(15)23/h3-4,7-8,10-11,13,19H,5-6,9,12H2,1-2H3,(H,30,31)/t13-,19+/m0/s1
InChIKeyJEBDHUYHFPDUJF-ORAYPTAESA-N
MW427.46 g/mol
LogP3.66
Rot. Bonds5

About (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid

(2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 90446034) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
PubChem CID90446034
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name(2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
SMILESCc1cc(-c2ncc(F)c(N3CCC[C@H](C)[C@@H]3C(=O)O)n2)nn1Cc1ccccc1F
InChIInChI=1S/C22H23F2N5O2/c1-13-6-5-9-28(19(13)22(30)31)21-17(24)11-25-20(26-21)18-10-14(2)29(27-18)12-15-7-3-4-8-16(15)23/h3-4,7-8,10-11,13,19H,5-6,9,12H2,1-2H3,(H,30,31)/t13-,19+/m0/s1
InChIKeyJEBDHUYHFPDUJF-ORAYPTAESA-N
XLogP3.66
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid (CID 90446034) is (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid is Cc1cc(-c2ncc(F)c(N3CCC[C@H](C)[C@@H]3C(=O)O)n2)nn1Cc1ccccc1F.
What is the InChIKey of (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is JEBDHUYHFPDUJF-ORAYPTAESA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-13-6-5-9-28(19(13)22(30)31)21-17(24)11-25-20(26-21)18-10-14(2)29(27-18)12-15-7-3-4-8-16(15)23/h3-4,7-8,10-11,13,19H,5-6,9,12H2,1-2H3,(H,30,31)/t13-,19+/m0/s1.
What are the key properties of (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid?
(2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 90446034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).