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

C24H25Cl2F2N5O2 — CID 164812691

IUPAC(2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cc(F)c(Cl)c(Cl)c4)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C24H25Cl2F2N5O2/c1-13-7-21(32-31-13)30-20-4-3-17(27)19(29-20)11-24(23(34)35)5-6-33(14(2)10-24)12-15-8-16(25)22(26)18(28)9-15/h3-4,7-9,14H,5-6,10-12H2,1-2H3,(H,34,35)(H2,29,30,31,32)/t14-,24-/m1/s1
InChIKeyBCCDXCZFFFRJBJ-JBEBIEQOSA-N
MW524.40 g/mol
LogP5.74
Rot. Bonds7

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

(2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812691) has the molecular formula C24H25Cl2F2N5O2 and a molecular weight of 524.40 g/mol. Its IUPAC name is (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID164812691
Molecular FormulaC24H25Cl2F2N5O2
Molecular Weight524.40 g/mol
Exact Mass523.14
IUPAC Name(2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cc(F)c(Cl)c(Cl)c4)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C24H25Cl2F2N5O2/c1-13-7-21(32-31-13)30-20-4-3-17(27)19(29-20)11-24(23(34)35)5-6-33(14(2)10-24)12-15-8-16(25)22(26)18(28)9-15/h3-4,7-9,14H,5-6,10-12H2,1-2H3,(H,34,35)(H2,29,30,31,32)/t14-,24-/m1/s1
InChIKeyBCCDXCZFFFRJBJ-JBEBIEQOSA-N
XLogP5.74
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812691) is (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cc(F)c(Cl)c(Cl)c4)[C@H](C)C3)n2)n[nH]1.
What is the InChIKey of (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is BCCDXCZFFFRJBJ-JBEBIEQOSA-N. The full InChI is InChI=1S/C24H25Cl2F2N5O2/c1-13-7-21(32-31-13)30-20-4-3-17(27)19(29-20)11-24(23(34)35)5-6-33(14(2)10-24)12-15-8-16(25)22(26)18(28)9-15/h3-4,7-9,14H,5-6,10-12H2,1-2H3,(H,34,35)(H2,29,30,31,32)/t14-,24-/m1/s1.
What are the key properties of (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 524.40 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3,4-dichloro-5-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).