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

C25H27F2N5O4 — CID 123317204

IUPAC4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid
SMILESCOCC[C@@]1(NC(=O)Nc2cc(-c3ccc(C(=O)O)cc3)nn2C)CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H27F2N5O4/c1-32-22(12-21(31-32)15-3-5-16(6-4-15)23(33)34)29-24(35)30-25(9-10-36-2)14-28-13-18(25)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,28H,9-10,13-14H2,1-2H3,(H,33,34)(H2,29,30,35)/t18-,25+/m0/s1
InChIKeyKMTLGUZWPMIOEX-AVRWGWEMSA-N
MW499.52 g/mol
LogP3.35
Rot. Bonds8

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

4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid (PubChem CID 123317204) 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)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid
PubChem CID123317204
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid
SMILESCOCC[C@@]1(NC(=O)Nc2cc(-c3ccc(C(=O)O)cc3)nn2C)CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H27F2N5O4/c1-32-22(12-21(31-32)15-3-5-16(6-4-15)23(33)34)29-24(35)30-25(9-10-36-2)14-28-13-18(25)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,28H,9-10,13-14H2,1-2H3,(H,33,34)(H2,29,30,35)/t18-,25+/m0/s1
InChIKeyKMTLGUZWPMIOEX-AVRWGWEMSA-N
XLogP3.35
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.35
H-Bond Donors ≤ 54
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)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid (CID 123317204) is 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(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)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid is COCC[C@@]1(NC(=O)Nc2cc(-c3ccc(C(=O)O)cc3)nn2C)CNC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid?
The InChIKey is KMTLGUZWPMIOEX-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-32-22(12-21(31-32)15-3-5-16(6-4-15)23(33)34)29-24(35)30-25(9-10-36-2)14-28-13-18(25)17-7-8-19(26)20(27)11-17/h3-8,11-12,18,28H,9-10,13-14H2,1-2H3,(H,33,34)(H2,29,30,35)/t18-,25+/m0/s1.
What are the key properties of 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid?
4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid has a molecular weight of 499.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 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)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 123317204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).