3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid

C26H28FN5O4 — CID 150104456

IUPAC3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid
SMILESCN(C)C(=O)N1CCC(c2cc(NCc3ccc(F)cc3)n(C(=O)c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C26H28FN5O4/c1-30(2)26(36)31-12-10-18(11-13-31)22-15-23(28-16-17-6-8-21(27)9-7-17)32(29-22)24(33)19-4-3-5-20(14-19)25(34)35/h3-9,14-15,18,28H,10-13,16H2,1-2H3,(H,34,35)
InChIKeyDVYFKXBBXNZVNY-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.88
Rot. Bonds6

About 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid

3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid (PubChem CID 150104456) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid
PubChem CID150104456
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid
SMILESCN(C)C(=O)N1CCC(c2cc(NCc3ccc(F)cc3)n(C(=O)c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C26H28FN5O4/c1-30(2)26(36)31-12-10-18(11-13-31)22-15-23(28-16-17-6-8-21(27)9-7-17)32(29-22)24(33)19-4-3-5-20(14-19)25(34)35/h3-9,14-15,18,28H,10-13,16H2,1-2H3,(H,34,35)
InChIKeyDVYFKXBBXNZVNY-UHFFFAOYSA-N
XLogP3.88
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazol-3-yl]acetic acid
CID 154636992
(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 164622545
(9a) BIRB796
CID 91663455
(9b) BIRB796
CID 91663456
(11a) BIRB796
CID 91663458
1-[(4-Fluorophenyl)methyl]-5-[(3-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168286986
3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
CID 134807346
2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]prop-2-enoic acid
CID 176350595
2-[(4R,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]prop-2-enoic acid
CID 176350822
4-[1-(4-fluorophenyl)-6-hydroxy-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 135652759
3-[[6-Amino-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-2-yl]carbamoyl]benzoic acid
CID 68200657
3-[5-[(4-Fluorophenyl)methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
CID 122508973

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid (CID 150104456) is 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid is CN(C)C(=O)N1CCC(c2cc(NCc3ccc(F)cc3)n(C(=O)c3cccc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid?
The InChIKey is DVYFKXBBXNZVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-30(2)26(36)31-12-10-18(11-13-31)22-15-23(28-16-17-6-8-21(27)9-7-17)32(29-22)24(33)19-4-3-5-20(14-19)25(34)35/h3-9,14-15,18,28H,10-13,16H2,1-2H3,(H,34,35).
What are the key properties of 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid?
3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 493.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methylamino]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 150104456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).