1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C28H29ClF3N7O2 — CID 71041116

IUPAC1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccc(F)c(Cl)c2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H29ClF3N7O2/c1-16-26(18-12-33-37(2)13-18)36-39(19-5-7-22(30)21(29)11-19)27(16)35-28(40)34-25-15-38(8-9-41-3)14-20(25)17-4-6-23(31)24(32)10-17/h4-7,10-13,20,25H,8-9,14-15H2,1-3H3,(H2,34,35,40)/t20-,25+/m0/s1
InChIKeySIJUBZQCJCMNDE-NBGIEHNGSA-N
MW588.03 g/mol
LogP4.89
Rot. Bonds8

About 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041116) has the molecular formula C28H29ClF3N7O2 and a molecular weight of 588.03 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041116
Molecular FormulaC28H29ClF3N7O2
Molecular Weight588.03 g/mol
Exact Mass587.20
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccc(F)c(Cl)c2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H29ClF3N7O2/c1-16-26(18-12-33-37(2)13-18)36-39(19-5-7-22(30)21(29)11-19)27(16)35-28(40)34-25-15-38(8-9-41-3)14-20(25)17-4-6-23(31)24(32)10-17/h4-7,10-13,20,25H,8-9,14-15H2,1-3H3,(H2,34,35,40)/t20-,25+/m0/s1
InChIKeySIJUBZQCJCMNDE-NBGIEHNGSA-N
XLogP4.89
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.03
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-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 71041116) is 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccc(F)c(Cl)c2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is SIJUBZQCJCMNDE-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H29ClF3N7O2/c1-16-26(18-12-33-37(2)13-18)36-39(19-5-7-22(30)21(29)11-19)27(16)35-28(40)34-25-15-38(8-9-41-3)14-20(25)17-4-6-23(31)24(32)10-17/h4-7,10-13,20,25H,8-9,14-15H2,1-3H3,(H2,34,35,40)/t20-,25+/m0/s1.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 588.03 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).