1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide

C28H33F2N7O2 — CID 176698012

About 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide

1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 176698012) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 176698012
• Molecular Formula: C28H33F2N7O2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide
• SMILES: Cc1cc(F)c(NC(=O)c2cnn(C(C)(C)C)c2F)cc1-c1cc(N2CCOCC2)c2nc(C(C)C)nn2c1
• InChI: InChI=1S/C28H33F2N7O2/c1-16(2)25-33-26-23(35-7-9-39-10-8-35)12-18(15-36(26)34-25)19-13-22(21(29)11-17(19)3)32-27(38)20-14-31-37(24(20)30)28(4,5)6/h11-16H,7-10H2,1-6H3,(H,32,38)
• InChIKey: CBFAIKDEXQVJIR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide (CID 176698012) is 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide is Cc1cc(F)c(NC(=O)c2cnn(C(C)(C)C)c2F)cc1-c1cc(N2CCOCC2)c2nc(C(C)C)nn2c1.

What is the InChIKey of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide?

The InChIKey is CBFAIKDEXQVJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-16(2)25-33-26-23(35-7-9-39-10-8-35)12-18(15-36(26)34-25)19-13-22(21(29)11-17(19)3)32-27(38)20-14-31-37(24(20)30)28(4,5)6/h11-16H,7-10H2,1-6H3,(H,32,38).

What are the key properties of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide?

1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-yl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 176698012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).