4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide

C41H33F5N6O4 — CID 160580866

IUPAC4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide
SMILESO=C(Cc1c(F)c(F)c(-c2ccccc2F)c(F)c1F)Nc1cc(C2CC2)[nH]n1.O=C(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H19N3O3.C20H14F5N3O/c25-20(22-19-12-18(23-24-19)16-7-8-16)11-13-1-3-14(4-2-13)15-5-9-17(10-6-15)21(26)27;21-12-4-2-1-3-10(12)16-19(24)17(22)11(18(23)20(16)25)7-15(29)26-14-8-13(27-28-14)9-5-6-9/h1-6,9-10,12,16H,7-8,11H2,(H,26,27)(H2,22,23,24,25);1-4,8-9H,5-7H2,(H2,26,27,28,29)
InChIKeyRBTMAXYBTBCKES-UHFFFAOYSA-N
MW768.74 g/mol
LogP8.66
Rot. Bonds11

About 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide

4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide (PubChem CID 160580866) has the molecular formula C41H33F5N6O4 and a molecular weight of 768.74 g/mol. Its IUPAC name is 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide.

Molecular Properties

Compound Name4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide
PubChem CID160580866
Molecular FormulaC41H33F5N6O4
Molecular Weight768.74 g/mol
Exact Mass768.25
IUPAC Name4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide
SMILESO=C(Cc1c(F)c(F)c(-c2ccccc2F)c(F)c1F)Nc1cc(C2CC2)[nH]n1.O=C(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H19N3O3.C20H14F5N3O/c25-20(22-19-12-18(23-24-19)16-7-8-16)11-13-1-3-14(4-2-13)15-5-9-17(10-6-15)21(26)27;21-12-4-2-1-3-10(12)16-19(24)17(22)11(18(23)20(16)25)7-15(29)26-14-8-13(27-28-14)9-5-6-9/h1-6,9-10,12,16H,7-8,11H2,(H,26,27)(H2,22,23,24,25);1-4,8-9H,5-7H2,(H2,26,27,28,29)
InChIKeyRBTMAXYBTBCKES-UHFFFAOYSA-N
XLogP8.66
TPSA152.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.74
LogP ≤ 58.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide?
The IUPAC name of 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide (CID 160580866) is 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide.
What is the SMILES notation for 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide?
The canonical SMILES for 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide is O=C(Cc1c(F)c(F)c(-c2ccccc2F)c(F)c1F)Nc1cc(C2CC2)[nH]n1.O=C(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide?
The InChIKey is RBTMAXYBTBCKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3.C20H14F5N3O/c25-20(22-19-12-18(23-24-19)16-7-8-16)11-13-1-3-14(4-2-13)15-5-9-17(10-6-15)21(26)27;21-12-4-2-1-3-10(12)16-19(24)17(22)11(18(23)20(16)25)7-15(29)26-14-8-13(27-28-14)9-5-6-9/h1-6,9-10,12,16H,7-8,11H2,(H,26,27)(H2,22,23,24,25);1-4,8-9H,5-7H2,(H2,26,27,28,29).
What are the key properties of 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide?
4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide has a molecular weight of 768.74 g/mol, XLogP of 8.66, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]benzoic acid;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[2,3,5,6-tetrafluoro-4-(2-fluorophenyl)phenyl]acetamide is sourced from PubChem (CID 160580866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).