4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid

C29H25F2N5O3 — CID 175132769

IUPAC4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid
SMILESN#Cc1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCN(C(=O)O)C(Cc3ccccc3)C2)c1N
InChIInChI=1S/C29H25F2N5O3/c30-20-8-11-26(25(31)15-20)39-23-9-6-19(7-10-23)27-24(17-32)28(33)36(34-27)21-12-13-35(29(37)38)22(16-21)14-18-4-2-1-3-5-18/h1-11,15,21-22H,12-14,16,33H2,(H,37,38)
InChIKeyCUQACGFUCWHXIQ-UHFFFAOYSA-N
MW529.55 g/mol
LogP6.00
Rot. Bonds6

About 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid

4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid (PubChem CID 175132769) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid
PubChem CID175132769
Molecular FormulaC29H25F2N5O3
Molecular Weight529.55 g/mol
Exact Mass529.19
IUPAC Name4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid
SMILESN#Cc1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCN(C(=O)O)C(Cc3ccccc3)C2)c1N
InChIInChI=1S/C29H25F2N5O3/c30-20-8-11-26(25(31)15-20)39-23-9-6-19(7-10-23)27-24(17-32)28(33)36(34-27)21-12-13-35(29(37)38)22(16-21)14-18-4-2-1-3-5-18/h1-11,15,21-22H,12-14,16,33H2,(H,37,38)
InChIKeyCUQACGFUCWHXIQ-UHFFFAOYSA-N
XLogP6.00
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid with MolForge

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Related Compounds

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-methylpiperidin-3-yl)pyrazole-4-carboxamide
CID 154688367
tert-butyl 3-[3-[4-[5-amino-4-cyano-3-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]pyrazol-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
CID 175196645
2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
CID 164765583
N-[[4-[5-amino-4-cyano-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358779
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[1-[(E)-5-hydroxypent-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 118445271
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
CID 144847053
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
N-[[4-[5-amino-4-cyano-1-(oxan-3-yl)pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358692
5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
CID 79165359
N-[[4-[5-amino-4-cyano-1-(1-ethyl-4,4-difluoropyrrolidin-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 162572457
5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile
CID 123777648
2-benzyl-4-methylpiperidine-1-carboxylic acid
CID 175595990

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid (CID 175132769) is 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid is N#Cc1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn(C2CCN(C(=O)O)C(Cc3ccccc3)C2)c1N.
What is the InChIKey of 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid?
The InChIKey is CUQACGFUCWHXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c30-20-8-11-26(25(31)15-20)39-23-9-6-19(7-10-23)27-24(17-32)28(33)36(34-27)21-12-13-35(29(37)38)22(16-21)14-18-4-2-1-3-5-18/h1-11,15,21-22H,12-14,16,33H2,(H,37,38).
What are the key properties of 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid?
4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid has a molecular weight of 529.55 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid is sourced from PubChem (CID 175132769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).