(3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid

C24H21FN4O4 — CID 144600206

IUPAC(3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
SMILESN#Cc1ccc([C@H](CC(=O)O)NC(=O)c2cc(OCC3CC3)n(-c3ccccc3F)n2)cc1
InChIInChI=1S/C24H21FN4O4/c25-18-3-1-2-4-21(18)29-22(33-14-16-5-6-16)11-20(28-29)24(32)27-19(12-23(30)31)17-9-7-15(13-26)8-10-17/h1-4,7-11,16,19H,5-6,12,14H2,(H,27,32)(H,30,31)/t19-/m0/s1
InChIKeyFDIKGEFOUAMRSI-IBGZPJMESA-N
MW448.45 g/mol
LogP3.62
Rot. Bonds9

About (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid

(3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 144600206) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID144600206
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name(3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
SMILESN#Cc1ccc([C@H](CC(=O)O)NC(=O)c2cc(OCC3CC3)n(-c3ccccc3F)n2)cc1
InChIInChI=1S/C24H21FN4O4/c25-18-3-1-2-4-21(18)29-22(33-14-16-5-6-16)11-20(28-29)24(32)27-19(12-23(30)31)17-9-7-15(13-26)8-10-17/h1-4,7-11,16,19H,5-6,12,14H2,(H,27,32)(H,30,31)/t19-/m0/s1
InChIKeyFDIKGEFOUAMRSI-IBGZPJMESA-N
XLogP3.62
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid (CID 144600206) is (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid is N#Cc1ccc([C@H](CC(=O)O)NC(=O)c2cc(OCC3CC3)n(-c3ccccc3F)n2)cc1.
What is the InChIKey of (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is FDIKGEFOUAMRSI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21FN4O4/c25-18-3-1-2-4-21(18)29-22(33-14-16-5-6-16)11-20(28-29)24(32)27-19(12-23(30)31)17-9-7-15(13-26)8-10-17/h1-4,7-11,16,19H,5-6,12,14H2,(H,27,32)(H,30,31)/t19-/m0/s1.
What are the key properties of (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 448.45 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 144600206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).