N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide

C26H24Cl3FN4O4 — CID 155264686

About N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide (PubChem CID 155264686) has the molecular formula C26H24Cl3FN4O4 and a molecular weight of 581.86 g/mol. Its IUPAC name is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide
• PubChem CID: 155264686
• Molecular Formula: C26H24Cl3FN4O4
• Molecular Weight: 581.86 g/mol
• Exact Mass: 580.08
• IUPAC Name: N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)c3ccn(-c4ccc(Cl)c(Cl)c4)n3)(CC1)[C@@H](O)C2
• InChI: InChI=1S/C26H24Cl3FN4O4/c27-17-3-1-15(11-19(17)29)34-10-5-21(33-34)24(37)32-26-8-6-25(7-9-26,13-22(26)35)31-23(36)14-38-16-2-4-18(28)20(30)12-16/h1-5,10-12,22,35H,6-9,13-14H2,(H,31,36)(H,32,37)/t22-,25?,26?/m0/s1
• InChIKey: JPDUHBSRUIYTIX-OIEGUCRUSA-N
• XLogP: 4.71
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide (CID 155264686) is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)c3ccn(-c4ccc(Cl)c(Cl)c4)n3)(CC1)[C@@H](O)C2.

What is the InChIKey of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide?

The InChIKey is JPDUHBSRUIYTIX-OIEGUCRUSA-N. The full InChI is InChI=1S/C26H24Cl3FN4O4/c27-17-3-1-15(11-19(17)29)34-10-5-21(33-34)24(37)32-26-8-6-25(7-9-26,13-22(26)35)31-23(36)14-38-16-2-4-18(28)20(30)12-16/h1-5,10-12,22,35H,6-9,13-14H2,(H,31,36)(H,32,37)/t22-,25?,26?/m0/s1.

What are the key properties of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide?

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide has a molecular weight of 581.86 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 155264686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).