1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide

About 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide

1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 176697955) has the molecular formula C26H29F2N7O5 and a molecular weight of 557.56 g/mol. Its IUPAC name is 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name	1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide
PubChem CID	176697955
Molecular Formula	C26H29F2N7O5
Molecular Weight	557.56 g/mol
Exact Mass	557.22
IUPAC Name	1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide
SMILES	Cc1cc(F)c(NC(=O)c2cnn(C(C)(C)C)c2F)cc1-c1cc(N2CCOCC2)n2nc(C(O)(O)O)nc2c1
InChI	InChI=1S/C26H29F2N7O5/c1-14-9-18(27)19(30-23(36)17-13-29-35(22(17)28)25(2,3)4)12-16(14)15-10-20-31-24(26(37,38)39)32-34(20)21(11-15)33-5-7-40-8-6-33/h9-13,37-39H,5-8H2,1-4H3,(H,30,36)
InChIKey	QCLHYGYJHPIXON-UHFFFAOYSA-N
XLogP	2.11
TPSA	150.27 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide (CID 176697955) is 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide is Cc1cc(F)c(NC(=O)c2cnn(C(C)(C)C)c2F)cc1-c1cc(N2CCOCC2)n2nc(C(O)(O)O)nc2c1.

What is the InChIKey of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide?

The InChIKey is QCLHYGYJHPIXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O5/c1-14-9-18(27)19(30-23(36)17-13-29-35(22(17)28)25(2,3)4)12-16(14)15-10-20-31-24(26(37,38)39)32-34(20)21(11-15)33-5-7-40-8-6-33/h9-13,37-39H,5-8H2,1-4H3,(H,30,36).

What are the key properties of 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide?

1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 557.56 g/mol, XLogP of 2.11, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 176697955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).