1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea

C25H27F2N5O3 — CID 71041073

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)COC3)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H27F2N5O3/c1-34-10-9-31-12-18(16-7-8-20(26)21(27)11-16)22(13-31)28-25(33)29-24-19-14-35-15-23(19)30-32(24)17-5-3-2-4-6-17/h2-8,11,18,22H,9-10,12-15H2,1H3,(H2,28,29,33)/t18-,22+/m0/s1
InChIKeyQSXDMYNYPYJHHW-PGRDOPGGSA-N
MW483.52 g/mol
LogP3.42
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea (PubChem CID 71041073) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea
PubChem CID71041073
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)COC3)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H27F2N5O3/c1-34-10-9-31-12-18(16-7-8-20(26)21(27)11-16)22(13-31)28-25(33)29-24-19-14-35-15-23(19)30-32(24)17-5-3-2-4-6-17/h2-8,11,18,22H,9-10,12-15H2,1H3,(H2,28,29,33)/t18-,22+/m0/s1
InChIKeyQSXDMYNYPYJHHW-PGRDOPGGSA-N
XLogP3.42
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.42
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-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea (CID 71041073) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)COC3)[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-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea?
The InChIKey is QSXDMYNYPYJHHW-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-34-10-9-31-12-18(16-7-8-20(26)21(27)11-16)22(13-31)28-25(33)29-24-19-14-35-15-23(19)30-32(24)17-5-3-2-4-6-17/h2-8,11,18,22H,9-10,12-15H2,1H3,(H2,28,29,33)/t18-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea has a molecular weight of 483.52 g/mol, XLogP of 3.42, 7 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-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea is sourced from PubChem (CID 71041073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).