N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol

C29H39F2N7O5 — CID 176697981

About N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol

N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol (PubChem CID 176697981) has the molecular formula C29H39F2N7O5 and a molecular weight of 603.67 g/mol. Its IUPAC name is N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol.

Molecular Properties

• Compound Name: N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol
• PubChem CID: 176697981
• Molecular Formula: C29H39F2N7O5
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.30
• IUPAC Name: N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol
• SMILES: CC.CC(C)(C)n1ncc(NC=O)c1F.Cc1cc(-c2cc(N3CCOCC3)n3nc(C(O)(O)O)nc3c2)c(C)cc1F
• InChI: InChI=1S/C19H21FN4O4.C8H12FN3O.C2H6/c1-11-8-15(20)12(2)7-14(11)13-9-16-21-18(19(25,26)27)22-24(16)17(10-13)23-3-5-28-6-4-23;1-8(2,3)12-7(9)6(4-11-12)10-5-13;1-2/h7-10,25-27H,3-6H2,1-2H3;4-5H,1-3H3,(H,10,13);1-2H3
• InChIKey: LPUWXUBBAZDIMP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 150.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol?

The IUPAC name of N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol (CID 176697981) is N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol.

What is the SMILES notation for N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol?

The canonical SMILES for N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol is CC.CC(C)(C)n1ncc(NC=O)c1F.Cc1cc(-c2cc(N3CCOCC3)n3nc(C(O)(O)O)nc3c2)c(C)cc1F.

What is the InChIKey of N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol?

The InChIKey is LPUWXUBBAZDIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4.C8H12FN3O.C2H6/c1-11-8-15(20)12(2)7-14(11)13-9-16-21-18(19(25,26)27)22-24(16)17(10-13)23-3-5-28-6-4-23;1-8(2,3)12-7(9)6(4-11-12)10-5-13;1-2/h7-10,25-27H,3-6H2,1-2H3;4-5H,1-3H3,(H,10,13);1-2H3.

What are the key properties of N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol?

N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol has a molecular weight of 603.67 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butyl-5-fluoropyrazol-4-yl)formamide;ethane;[7-(4-fluoro-2,5-dimethylphenyl)-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methanetriol is sourced from PubChem (CID 176697981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).