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

C25H28ClFN6O3 — CID 134213164

IUPAC5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOCCN1CC(NC(=O)Nc2c(C(N)=O)c(C)nn2-c2ccccc2)[C@H](c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C25H28ClFN6O3/c1-15-22(23(28)34)24(33(31-15)19-6-4-3-5-7-19)30-25(35)29-21-14-32(8-9-36-2)13-20(21)16-10-17(26)12-18(27)11-16/h3-7,10-12,20-21H,8-9,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t20-,21?/m0/s1
InChIKeyGMKISBDXUKINJS-BGERDNNASA-N
MW514.99 g/mol
LogP3.31
Rot. Bonds8

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

5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 134213164) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is 5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID134213164
Molecular FormulaC25H28ClFN6O3
Molecular Weight514.99 g/mol
Exact Mass514.19
IUPAC Name5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOCCN1CC(NC(=O)Nc2c(C(N)=O)c(C)nn2-c2ccccc2)[C@H](c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C25H28ClFN6O3/c1-15-22(23(28)34)24(33(31-15)19-6-4-3-5-7-19)30-25(35)29-21-14-32(8-9-36-2)13-20(21)16-10-17(26)12-18(27)11-16/h3-7,10-12,20-21H,8-9,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t20-,21?/m0/s1
InChIKeyGMKISBDXUKINJS-BGERDNNASA-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-[[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 118128816
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-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71014576
1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 148775096
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 71015519
1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118128564
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
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
CID 123158042
1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495184
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-chloro-3-(2-hydroxypropoxy)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 118128451

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide (CID 134213164) is 5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide is COCCN1CC(NC(=O)Nc2c(C(N)=O)c(C)nn2-c2ccccc2)[C@H](c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is GMKISBDXUKINJS-BGERDNNASA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-15-22(23(28)34)24(33(31-15)19-6-4-3-5-7-19)30-25(35)29-21-14-32(8-9-36-2)13-20(21)16-10-17(26)12-18(27)11-16/h3-7,10-12,20-21H,8-9,13-14H2,1-2H3,(H2,28,34)(H2,29,30,35)/t20-,21?/m0/s1.
What are the key properties of 5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide?
5-[[(4R)-4-(3-chloro-5-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-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134213164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).