(2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid

C22H20F2N6O2 — CID 118233468

IUPAC(2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
SMILESC[C@H]1CCCN(c2nc(-c3cc(C#N)n(Cc4ccccc4F)n3)ncc2F)[C@H]1C(=O)O
InChIInChI=1S/C22H20F2N6O2/c1-13-5-4-8-29(19(13)22(31)32)21-17(24)11-26-20(27-21)18-9-15(10-25)30(28-18)12-14-6-2-3-7-16(14)23/h2-3,6-7,9,11,13,19H,4-5,8,12H2,1H3,(H,31,32)/t13-,19+/m0/s1
InChIKeyQGQFAKKGKYYBLX-ORAYPTAESA-N
MW438.44 g/mol
LogP3.23
Rot. Bonds5

About (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid

(2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 118233468) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
PubChem CID118233468
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name(2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
SMILESC[C@H]1CCCN(c2nc(-c3cc(C#N)n(Cc4ccccc4F)n3)ncc2F)[C@H]1C(=O)O
InChIInChI=1S/C22H20F2N6O2/c1-13-5-4-8-29(19(13)22(31)32)21-17(24)11-26-20(27-21)18-9-15(10-25)30(28-18)12-14-6-2-3-7-16(14)23/h2-3,6-7,9,11,13,19H,4-5,8,12H2,1H3,(H,31,32)/t13-,19+/m0/s1
InChIKeyQGQFAKKGKYYBLX-ORAYPTAESA-N
XLogP3.23
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid (CID 118233468) is (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid is C[C@H]1CCCN(c2nc(-c3cc(C#N)n(Cc4ccccc4F)n3)ncc2F)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is QGQFAKKGKYYBLX-ORAYPTAESA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-13-5-4-8-29(19(13)22(31)32)21-17(24)11-26-20(27-21)18-9-15(10-25)30(28-18)12-14-6-2-3-7-16(14)23/h2-3,6-7,9,11,13,19H,4-5,8,12H2,1H3,(H,31,32)/t13-,19+/m0/s1.
What are the key properties of (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid?
(2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 438.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[2-[5-cyano-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 118233468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).