1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea

C25H31F2N5O3 — CID 126548141

IUPAC1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(CO)cc3)nn2C)[C@H](C2C=CC(F)=C(F)C2)C1
InChIInChI=1S/C25H31F2N5O3/c1-31-24(12-22(30-31)17-5-3-16(15-33)4-6-17)29-25(34)28-23-14-32(9-10-35-2)13-19(23)18-7-8-20(26)21(27)11-18/h3-8,12,18-19,23,33H,9-11,13-15H2,1-2H3,(H2,28,29,34)/t18?,19-,23+/m0/s1
InChIKeyTTWVOQIUJPDXJU-HXCXSPQYSA-N
MW487.55 g/mol
LogP3.37
Rot. Bonds8

About 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea

1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea (PubChem CID 126548141) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
PubChem CID126548141
Molecular FormulaC25H31F2N5O3
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(CO)cc3)nn2C)[C@H](C2C=CC(F)=C(F)C2)C1
InChIInChI=1S/C25H31F2N5O3/c1-31-24(12-22(30-31)17-5-3-16(15-33)4-6-17)29-25(34)28-23-14-32(9-10-35-2)13-19(23)18-7-8-20(26)21(27)11-18/h3-8,12,18-19,23,33H,9-11,13-15H2,1-2H3,(H2,28,29,34)/t18?,19-,23+/m0/s1
InChIKeyTTWVOQIUJPDXJU-HXCXSPQYSA-N
XLogP3.37
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea with MolForge

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Related Compounds

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US10323022, Example 92
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea (CID 126548141) is 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(CO)cc3)nn2C)[C@H](C2C=CC(F)=C(F)C2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
The InChIKey is TTWVOQIUJPDXJU-HXCXSPQYSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-31-24(12-22(30-31)17-5-3-16(15-33)4-6-17)29-25(34)28-23-14-32(9-10-35-2)13-19(23)18-7-8-20(26)21(27)11-18/h3-8,12,18-19,23,33H,9-11,13-15H2,1-2H3,(H2,28,29,34)/t18?,19-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea has a molecular weight of 487.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4,5-difluorocyclohexa-2,4-dien-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea is sourced from PubChem (CID 126548141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).