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

C27H33F2N5O3 — CID 71041081

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C27H33F2N5O3/c1-18-24(11-13-36-2)32-34(20-7-5-4-6-8-20)26(18)31-27(35)30-25-17-33(12-14-37-3)16-21(25)19-9-10-22(28)23(29)15-19/h4-10,15,21,25H,11-14,16-17H2,1-3H3,(H2,30,31,35)/t21-,25+/m0/s1
InChIKeyGEWSOHCOCRBPDI-SQJMNOBHSA-N
MW513.59 g/mol
LogP3.88
Rot. Bonds10

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71041081) has the molecular formula C27H33F2N5O3 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID71041081
Molecular FormulaC27H33F2N5O3
Molecular Weight513.59 g/mol
Exact Mass513.26
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C27H33F2N5O3/c1-18-24(11-13-36-2)32-34(20-7-5-4-6-8-20)26(18)31-27(35)30-25-17-33(12-14-37-3)16-21(25)19-9-10-22(28)23(29)15-19/h4-10,15,21,25H,11-14,16-17H2,1-3H3,(H2,30,31,35)/t21-,25+/m0/s1
InChIKeyGEWSOHCOCRBPDI-SQJMNOBHSA-N
XLogP3.88
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71041081) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is GEWSOHCOCRBPDI-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H33F2N5O3/c1-18-24(11-13-36-2)32-34(20-7-5-4-6-8-20)26(18)31-27(35)30-25-17-33(12-14-37-3)16-21(25)19-9-10-22(28)23(29)15-19/h4-10,15,21,25H,11-14,16-17H2,1-3H3,(H2,30,31,35)/t21-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 513.59 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-methoxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71041081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).