5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide

C27H32F2N6O3 — CID 71040990

IUPAC5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide
SMILESCCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C27H32F2N6O3/c1-4-30-26(36)24-17(2)25(35(33-24)19-8-6-5-7-9-19)32-27(37)31-23-16-34(12-13-38-3)15-20(23)18-10-11-21(28)22(29)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H,30,36)(H2,31,32,37)/t20-,23+/m0/s1
InChIKeyPEMZVXINKSYFPZ-NZQKXSOJSA-N
MW526.59 g/mol
LogP3.44
Rot. Bonds9

About 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide

5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide (PubChem CID 71040990) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide
PubChem CID71040990
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide
SMILESCCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C27H32F2N6O3/c1-4-30-26(36)24-17(2)25(35(33-24)19-8-6-5-7-9-19)32-27(37)31-23-16-34(12-13-38-3)15-20(23)18-10-11-21(28)22(29)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H,30,36)(H2,31,32,37)/t20-,23+/m0/s1
InChIKeyPEMZVXINKSYFPZ-NZQKXSOJSA-N
XLogP3.44
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768483
Pyrrolidinyl urea derivative 3
CID 71040977
US10323022, Example 441
CID 71041443
1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide
CID 50907708
2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
CID 16026399
N-Cycloheptyl-1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 45482300
N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 49862447
1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide
CID 50907706
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 155516229
US10323022, Example 259
CID 71014448
US10323022, Example 553
CID 71014561
US10323022, Example 456
CID 71014576

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide (CID 71040990) is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide is CCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is PEMZVXINKSYFPZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-4-30-26(36)24-17(2)25(35(33-24)19-8-6-5-7-9-19)32-27(37)31-23-16-34(12-13-38-3)15-20(23)18-10-11-21(28)22(29)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H,30,36)(H2,31,32,37)/t20-,23+/m0/s1.
What are the key properties of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide?
5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 526.59 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N-ethyl-4-methyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 71040990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).