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

C26H31F2N5O3 — CID 71041067

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(CCO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H31F2N5O3/c1-17-23(10-12-34)31-33(19-6-4-3-5-7-19)25(17)30-26(35)29-24-16-32(11-13-36-2)15-20(24)18-8-9-21(27)22(28)14-18/h3-9,14,20,24,34H,10-13,15-16H2,1-2H3,(H2,29,30,35)/t20-,24+/m0/s1
InChIKeyHSHNXVMRGKLRLV-GBXCKJPGSA-N
MW499.56 g/mol
LogP3.23
Rot. Bonds9

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71041067) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-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-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID71041067
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(CCO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H31F2N5O3/c1-17-23(10-12-34)31-33(19-6-4-3-5-7-19)25(17)30-26(35)29-24-16-32(11-13-36-2)15-20(24)18-8-9-21(27)22(28)14-18/h3-9,14,20,24,34H,10-13,15-16H2,1-2H3,(H2,29,30,35)/t20-,24+/m0/s1
InChIKeyHSHNXVMRGKLRLV-GBXCKJPGSA-N
XLogP3.23
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.23
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)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-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-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71041067) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(CCO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is HSHNXVMRGKLRLV-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-17-23(10-12-34)31-33(19-6-4-3-5-7-19)25(17)30-26(35)29-24-16-32(11-13-36-2)15-20(24)18-8-9-21(27)22(28)14-18/h3-9,14,20,24,34H,10-13,15-16H2,1-2H3,(H2,29,30,35)/t20-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 499.56 g/mol, XLogP of 3.23, 9 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)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxyethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71041067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).