(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid

C25H29ClFN5O2 — CID 153041131

IUPAC(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2ccc(C)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C25H29ClFN5O2/c1-15-7-8-21(29-22-11-16(2)30-31-22)28-20(15)13-25(24(33)34)9-10-32(17(3)12-25)14-18-5-4-6-19(26)23(18)27/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,33,34)(H2,28,29,30,31)/t17-,25-/m1/s1
InChIKeyVFSDCFPRAHKMGQ-CRICUBBOSA-N
MW485.99 g/mol
LogP5.26
Rot. Bonds7

About (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 153041131) has the molecular formula C25H29ClFN5O2 and a molecular weight of 485.99 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID153041131
Molecular FormulaC25H29ClFN5O2
Molecular Weight485.99 g/mol
Exact Mass485.20
IUPAC Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2ccc(C)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C25H29ClFN5O2/c1-15-7-8-21(29-22-11-16(2)30-31-22)28-20(15)13-25(24(33)34)9-10-32(17(3)12-25)14-18-5-4-6-19(26)23(18)27/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,33,34)(H2,28,29,30,31)/t17-,25-/m1/s1
InChIKeyVFSDCFPRAHKMGQ-CRICUBBOSA-N
XLogP5.26
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 153041131) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2ccc(C)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1.
What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is VFSDCFPRAHKMGQ-CRICUBBOSA-N. The full InChI is InChI=1S/C25H29ClFN5O2/c1-15-7-8-21(29-22-11-16(2)30-31-22)28-20(15)13-25(24(33)34)9-10-32(17(3)12-25)14-18-5-4-6-19(26)23(18)27/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,33,34)(H2,28,29,30,31)/t17-,25-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 485.99 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 153041131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).