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

C29H30F2N6O3 — CID 138738113

IUPAC(2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid
SMILESC[C@H]1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccc(C5CCCC5)cc4F)n3)ncc2F)[C@@H](C(=O)O)C1
InChIInChI=1S/C29H30F2N6O3/c1-17-8-10-36(26(12-17)29(38)39)28-22(31)15-32-27(33-28)24-14-25(23-9-11-40-35-23)37(34-24)16-20-7-6-19(13-21(20)30)18-4-2-3-5-18/h6-7,9,11,13-15,17-18,26H,2-5,8,10,12,16H2,1H3,(H,38,39)/t17-,26+/m0/s1
InChIKeyIUZWIHNHSVPUJJ-MRDQGFSESA-N
MW548.59 g/mol
LogP5.67
Rot. Bonds7

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

(2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 138738113) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid
PubChem CID138738113
Molecular FormulaC29H30F2N6O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name(2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid
SMILESC[C@H]1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccc(C5CCCC5)cc4F)n3)ncc2F)[C@@H](C(=O)O)C1
InChIInChI=1S/C29H30F2N6O3/c1-17-8-10-36(26(12-17)29(38)39)28-22(31)15-32-27(33-28)24-14-25(23-9-11-40-35-23)37(34-24)16-20-7-6-19(13-21(20)30)18-4-2-3-5-18/h6-7,9,11,13-15,17-18,26H,2-5,8,10,12,16H2,1H3,(H,38,39)/t17-,26+/m0/s1
InChIKeyIUZWIHNHSVPUJJ-MRDQGFSESA-N
XLogP5.67
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid (CID 138738113) is (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid is C[C@H]1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccc(C5CCCC5)cc4F)n3)ncc2F)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is IUZWIHNHSVPUJJ-MRDQGFSESA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-17-8-10-36(26(12-17)29(38)39)28-22(31)15-32-27(33-28)24-14-25(23-9-11-40-35-23)37(34-24)16-20-7-6-19(13-21(20)30)18-4-2-3-5-18/h6-7,9,11,13-15,17-18,26H,2-5,8,10,12,16H2,1H3,(H,38,39)/t17-,26+/m0/s1.
What are the key properties of (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid?
(2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-[1-[(4-cyclopentyl-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 138738113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).