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

C25H28ClFN6O3 — CID 118128816

IUPAC5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C(N)=O)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C25H28ClFN6O3/c1-15-22(23(28)34)24(33(31-15)17-6-4-3-5-7-17)30-25(35)29-21-14-32(10-11-36-2)13-18(21)16-8-9-20(27)19(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t18-,21+/m0/s1
InChIKeyXOUSEZWFSQYYID-GHTZIAJQSA-N
MW514.99 g/mol
LogP3.31
Rot. Bonds8

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

5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 118128816) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID118128816
Molecular FormulaC25H28ClFN6O3
Molecular Weight514.99 g/mol
Exact Mass514.19
IUPAC Name5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C(N)=O)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C25H28ClFN6O3/c1-15-22(23(28)34)24(33(31-15)17-6-4-3-5-7-17)30-25(35)29-21-14-32(10-11-36-2)13-18(21)16-8-9-20(27)19(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t18-,21+/m0/s1
InChIKeyXOUSEZWFSQYYID-GHTZIAJQSA-N
XLogP3.31
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 134213164
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041078
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069
ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate
CID 71041432
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)urea
CID 71041240
1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 118128544
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
CID 123158042
1-[1-(3-chlorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041122
1-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
CID 71015536
1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
CID 118129073
1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118128564

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide (CID 118128816) is 5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C(N)=O)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is XOUSEZWFSQYYID-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-15-22(23(28)34)24(33(31-15)17-6-4-3-5-7-17)30-25(35)29-21-14-32(10-11-36-2)13-18(21)16-8-9-20(27)19(26)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t18-,21+/m0/s1.
What are the key properties of 5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide?
5-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 514.99 g/mol, XLogP of 3.31, 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-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 118128816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).