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

C25H25FN8O2 — CID 69186272

IUPAC1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCc2cccnc2)nn1
InChIInChI=1S/C25H25FN8O2/c1-17-24(34-16-23(31-32-34)25(35)29-14-18-3-2-4-27-13-18)12-21(15-28-17)30-20-9-19(26)10-22(11-20)33-5-7-36-8-6-33/h2-4,9-13,15-16,30H,5-8,14H2,1H3,(H,29,35)
InChIKeyMGBFTULBJVUHCX-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.02
Rot. Bonds7

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

1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 69186272) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
PubChem CID69186272
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCc2cccnc2)nn1
InChIInChI=1S/C25H25FN8O2/c1-17-24(34-16-23(31-32-34)25(35)29-14-18-3-2-4-27-13-18)12-21(15-28-17)30-20-9-19(26)10-22(11-20)33-5-7-36-8-6-33/h2-4,9-13,15-16,30H,5-8,14H2,1H3,(H,29,35)
InChIKeyMGBFTULBJVUHCX-UHFFFAOYSA-N
XLogP3.02
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.02
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-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 69186272) is 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is Cc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCc2cccnc2)nn1.
What is the InChIKey of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is MGBFTULBJVUHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-17-24(34-16-23(31-32-34)25(35)29-14-18-3-2-4-27-13-18)12-21(15-28-17)30-20-9-19(26)10-22(11-20)33-5-7-36-8-6-33/h2-4,9-13,15-16,30H,5-8,14H2,1H3,(H,29,35).
What are the key properties of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 3.02, 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-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69186272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).