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

C25H29F2N5O3 — CID 71040973

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea
SMILESCCOc1cc(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H29F2N5O3/c1-3-35-24-14-23(32(30-24)18-7-5-4-6-8-18)29-25(33)28-22-16-31(11-12-34-2)15-19(22)17-9-10-20(26)21(27)13-17/h4-10,13-14,19,22H,3,11-12,15-16H2,1-2H3,(H2,28,29,33)/t19-,22+/m0/s1
InChIKeyARVYOVMZVOQEFH-SIKLNZKXSA-N
MW485.54 g/mol
LogP3.79
Rot. Bonds9

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea (PubChem CID 71040973) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea
PubChem CID71040973
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea
SMILESCCOc1cc(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H29F2N5O3/c1-3-35-24-14-23(32(30-24)18-7-5-4-6-8-18)29-25(33)28-22-16-31(11-12-34-2)15-19(22)17-9-10-20(26)21(27)13-17/h4-10,13-14,19,22H,3,11-12,15-16H2,1-2H3,(H2,28,29,33)/t19-,22+/m0/s1
InChIKeyARVYOVMZVOQEFH-SIKLNZKXSA-N
XLogP3.79
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.79
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-(3-ethoxy-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea (CID 71040973) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea is CCOc1cc(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)n(-c2ccccc2)n1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea?
The InChIKey is ARVYOVMZVOQEFH-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c1-3-35-24-14-23(32(30-24)18-7-5-4-6-8-18)29-25(33)28-22-16-31(11-12-34-2)15-19(22)17-9-10-20(26)21(27)13-17/h4-10,13-14,19,22H,3,11-12,15-16H2,1-2H3,(H2,28,29,33)/t19-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-phenylpyrazol-5-yl)urea has a molecular weight of 485.54 g/mol, XLogP of 3.79, 9 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-(3-ethoxy-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71040973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).