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

C28H34F2N6O3 — CID 71041129

IUPAC5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C(=O)NC(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H34F2N6O3/c1-17(2)31-27(37)25-18(3)26(36(34-25)20-8-6-5-7-9-20)33-28(38)32-24-16-35(12-13-39-4)15-21(24)19-10-11-22(29)23(30)14-19/h5-11,14,17,21,24H,12-13,15-16H2,1-4H3,(H,31,37)(H2,32,33,38)/t21-,24+/m0/s1
InChIKeyPCKDOMOSETWUAW-XUZZJYLKSA-N
MW540.62 g/mol
LogP3.83
Rot. Bonds9

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

5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 71041129) has the molecular formula C28H34F2N6O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide
PubChem CID71041129
Molecular FormulaC28H34F2N6O3
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C(=O)NC(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H34F2N6O3/c1-17(2)31-27(37)25-18(3)26(36(34-25)20-8-6-5-7-9-20)33-28(38)32-24-16-35(12-13-39-4)15-21(24)19-10-11-22(29)23(30)14-19/h5-11,14,17,21,24H,12-13,15-16H2,1-4H3,(H,31,37)(H2,32,33,38)/t21-,24+/m0/s1
InChIKeyPCKDOMOSETWUAW-XUZZJYLKSA-N
XLogP3.83
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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
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]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide (CID 71041129) is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C(=O)NC(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is PCKDOMOSETWUAW-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H34F2N6O3/c1-17(2)31-27(37)25-18(3)26(36(34-25)20-8-6-5-7-9-20)33-28(38)32-24-16-35(12-13-39-4)15-21(24)19-10-11-22(29)23(30)14-19/h5-11,14,17,21,24H,12-13,15-16H2,1-4H3,(H,31,37)(H2,32,33,38)/t21-,24+/m0/s1.
What are the key properties of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide?
5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 3.83, 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]-4-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 71041129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).