1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

C24H28FN7O3 — CID 69186545

IUPAC1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC2CCCO2)nn1
InChIInChI=1S/C24H28FN7O3/c1-16-23(32-15-22(29-30-32)24(33)27-14-21-3-2-6-35-21)12-19(13-26-16)28-18-9-17(25)10-20(11-18)31-4-7-34-8-5-31/h9-13,15,21,28H,2-8,14H2,1H3,(H,27,33)
InChIKeyXHXLOAFXDLTMLV-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.60
Rot. Bonds7

About 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 69186545) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID69186545
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC2CCCO2)nn1
InChIInChI=1S/C24H28FN7O3/c1-16-23(32-15-22(29-30-32)24(33)27-14-21-3-2-6-35-21)12-19(13-26-16)28-18-9-17(25)10-20(11-18)31-4-7-34-8-5-31/h9-13,15,21,28H,2-8,14H2,1H3,(H,27,33)
InChIKeyXHXLOAFXDLTMLV-UHFFFAOYSA-N
XLogP2.60
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 69186545) is 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is Cc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC2CCCO2)nn1.
What is the InChIKey of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is XHXLOAFXDLTMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-16-23(32-15-22(29-30-32)24(33)27-14-21-3-2-6-35-21)12-19(13-26-16)28-18-9-17(25)10-20(11-18)31-4-7-34-8-5-31/h9-13,15,21,28H,2-8,14H2,1H3,(H,27,33).
What are the key properties of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69186545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).