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

C26H31FN6O3 — CID 71041272

IUPAC5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide
SMILESCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)cc2)c1C
InChIInChI=1S/C26H31FN6O3/c1-17-23(25(34)28-2)31-33(20-7-5-4-6-8-20)24(17)30-26(35)29-22-16-32(13-14-36-3)15-21(22)18-9-11-19(27)12-10-18/h4-12,21-22H,13-16H2,1-3H3,(H,28,34)(H2,29,30,35)/t21-,22+/m0/s1
InChIKeyQEKOSROGXDLSHF-FCHUYYIVSA-N
MW494.57 g/mol
LogP2.92
Rot. Bonds8

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

5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide (PubChem CID 71041272) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide
PubChem CID71041272
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide
SMILESCNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)cc2)c1C
InChIInChI=1S/C26H31FN6O3/c1-17-23(25(34)28-2)31-33(20-7-5-4-6-8-20)24(17)30-26(35)29-22-16-32(13-14-36-3)15-21(22)18-9-11-19(27)12-10-18/h4-12,21-22H,13-16H2,1-3H3,(H,28,34)(H2,29,30,35)/t21-,22+/m0/s1
InChIKeyQEKOSROGXDLSHF-FCHUYYIVSA-N
XLogP2.92
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(2-oxooxazolidin-3-yl)acetamide
CID 49862493
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide (CID 71041272) is 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide is CNC(=O)c1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)cc2)c1C.
What is the InChIKey of 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is QEKOSROGXDLSHF-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-17-23(25(34)28-2)31-33(20-7-5-4-6-8-20)24(17)30-26(35)29-22-16-32(13-14-36-3)15-21(22)18-9-11-19(27)12-10-18/h4-12,21-22H,13-16H2,1-3H3,(H,28,34)(H2,29,30,35)/t21-,22+/m0/s1.
What are the key properties of 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide?
5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,4-dimethyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 71041272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).