1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C33H33F2N7O2 — CID 130359161

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOc2ccccc2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C33H33F2N7O2/c1-22-31(24-18-36-40(2)19-24)39-42(25-9-5-3-6-10-25)32(22)38-33(43)37-30-21-41(15-16-44-26-11-7-4-8-12-26)20-27(30)23-13-14-28(34)29(35)17-23/h3-14,17-19,27,30H,15-16,20-21H2,1-2H3,(H2,37,38,43)/t27-,30+/m0/s1
InChIKeyWOUYWRWPRPZNEF-BHBYDHKZSA-N
MW597.67 g/mol
LogP5.53
Rot. Bonds9

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359161) has the molecular formula C33H33F2N7O2 and a molecular weight of 597.67 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359161
Molecular FormulaC33H33F2N7O2
Molecular Weight597.67 g/mol
Exact Mass597.27
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOc2ccccc2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C33H33F2N7O2/c1-22-31(24-18-36-40(2)19-24)39-42(25-9-5-3-6-10-25)32(22)38-33(43)37-30-21-41(15-16-44-26-11-7-4-8-12-26)20-27(30)23-13-14-28(34)29(35)17-23/h3-14,17-19,27,30H,15-16,20-21H2,1-2H3,(H2,37,38,43)/t27-,30+/m0/s1
InChIKeyWOUYWRWPRPZNEF-BHBYDHKZSA-N
XLogP5.53
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359161) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is WOUYWRWPRPZNEF-BHBYDHKZSA-N. The full InChI is InChI=1S/C33H33F2N7O2/c1-22-31(24-18-36-40(2)19-24)39-42(25-9-5-3-6-10-25)32(22)38-33(43)37-30-21-41(15-16-44-26-11-7-4-8-12-26)20-27(30)23-13-14-28(34)29(35)17-23/h3-14,17-19,27,30H,15-16,20-21H2,1-2H3,(H2,37,38,43)/t27-,30+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 597.67 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).