4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid

C25H27F2N5O4 — CID 71015576

IUPAC4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(=O)O)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H27F2N5O4/c1-31-23(12-21(30-31)15-3-5-16(6-4-15)24(33)34)29-25(35)28-22-14-32(9-10-36-2)13-18(22)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,33,34)(H2,28,29,35)/t18-,22+/m0/s1
InChIKeyAWGBZOOBJKEWCY-PGRDOPGGSA-N
MW499.52 g/mol
LogP3.30
Rot. Bonds8

About 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid

4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid (PubChem CID 71015576) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid
PubChem CID71015576
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(=O)O)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H27F2N5O4/c1-31-23(12-21(30-31)15-3-5-16(6-4-15)24(33)34)29-25(35)28-22-14-32(9-10-36-2)13-18(22)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,33,34)(H2,28,29,35)/t18-,22+/m0/s1
InChIKeyAWGBZOOBJKEWCY-PGRDOPGGSA-N
XLogP3.30
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid (CID 71015576) is 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(=O)O)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid?
The InChIKey is AWGBZOOBJKEWCY-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-31-23(12-21(30-31)15-3-5-16(6-4-15)24(33)34)29-25(35)28-22-14-32(9-10-36-2)13-18(22)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,33,34)(H2,28,29,35)/t18-,22+/m0/s1.
What are the key properties of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid?
4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid has a molecular weight of 499.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 71015576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).