N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide

C26H32FN7O4 — CID 69188024

IUPACN-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide
SMILESCOc1c(F)cc(N2CCOCC2)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCC(C)(C)C)nn2)c1
InChIInChI=1S/C26H32FN7O4/c1-16-22(34-14-21(31-32-34)25(36)29-15-26(2,3)4)10-17(13-28-16)30-24(35)19-11-18(12-20(27)23(19)37-5)33-6-8-38-9-7-33/h10-14H,6-9,15H2,1-5H3,(H,29,36)(H,30,35)
InChIKeyLCYTWRGSRWFSOH-UHFFFAOYSA-N
MW525.59 g/mol
LogP2.98
Rot. Bonds7

About N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide

N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide (PubChem CID 69188024) has the molecular formula C26H32FN7O4 and a molecular weight of 525.59 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide
PubChem CID69188024
Molecular FormulaC26H32FN7O4
Molecular Weight525.59 g/mol
Exact Mass525.25
IUPAC NameN-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide
SMILESCOc1c(F)cc(N2CCOCC2)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCC(C)(C)C)nn2)c1
InChIInChI=1S/C26H32FN7O4/c1-16-22(34-14-21(31-32-34)25(36)29-15-26(2,3)4)10-17(13-28-16)30-24(35)19-11-18(12-20(27)23(19)37-5)33-6-8-38-9-7-33/h10-14H,6-9,15H2,1-5H3,(H,29,36)(H,30,35)
InChIKeyLCYTWRGSRWFSOH-UHFFFAOYSA-N
XLogP2.98
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide (CID 69188024) is N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide is COc1c(F)cc(N2CCOCC2)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCC(C)(C)C)nn2)c1.
What is the InChIKey of N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide?
The InChIKey is LCYTWRGSRWFSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O4/c1-16-22(34-14-21(31-32-34)25(36)29-15-26(2,3)4)10-17(13-28-16)30-24(35)19-11-18(12-20(27)23(19)37-5)33-6-8-38-9-7-33/h10-14H,6-9,15H2,1-5H3,(H,29,36)(H,30,35).
What are the key properties of N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide?
N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 69188024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).