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

C25H25F2N7O — CID 130355164

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)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]1CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H25F2N7O/c1-15-23(17-11-29-33(2)14-17)32-34(18-6-4-3-5-7-18)24(15)31-25(35)30-22-13-28-12-19(22)16-8-9-20(26)21(27)10-16/h3-11,14,19,22,28H,12-13H2,1-2H3,(H2,30,31,35)/t19-,22+/m0/s1
InChIKeyKPYBCDYWMXHUIG-SIKLNZKXSA-N
MW477.52 g/mol
LogP3.74
Rot. Bonds5

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

1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355164) has the molecular formula C25H25F2N7O and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)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)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355164
Molecular FormulaC25H25F2N7O
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)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]1CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H25F2N7O/c1-15-23(17-11-29-33(2)14-17)32-34(18-6-4-3-5-7-18)24(15)31-25(35)30-22-13-28-12-19(22)16-8-9-20(26)21(27)10-16/h3-11,14,19,22,28H,12-13H2,1-2H3,(H2,30,31,35)/t19-,22+/m0/s1
InChIKeyKPYBCDYWMXHUIG-SIKLNZKXSA-N
XLogP3.74
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)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)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355164) is 1-[(3S,4R)-4-(3,4-difluorophenyl)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)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)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]1CNC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is KPYBCDYWMXHUIG-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H25F2N7O/c1-15-23(17-11-29-33(2)14-17)32-34(18-6-4-3-5-7-18)24(15)31-25(35)30-22-13-28-12-19(22)16-8-9-20(26)21(27)10-16/h3-11,14,19,22,28H,12-13H2,1-2H3,(H2,30,31,35)/t19-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 477.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).