1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

C25H30FN7O3 — CID 69187245

IUPAC1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCCOCC3)c2)cc1-n1cc(C(=O)NCC2CCCO2)nn1
InChIInChI=1S/C25H30FN7O3/c1-17-24(33-16-23(30-31-33)25(34)28-15-22-4-2-8-36-22)13-20(14-27-17)29-19-10-18(26)11-21(12-19)32-5-3-7-35-9-6-32/h10-14,16,22,29H,2-9,15H2,1H3,(H,28,34)
InChIKeyIKSQYHPAPLDAHD-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.99
Rot. Bonds7

About 1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 69187245) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID69187245
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCCOCC3)c2)cc1-n1cc(C(=O)NCC2CCCO2)nn1
InChIInChI=1S/C25H30FN7O3/c1-17-24(33-16-23(30-31-33)25(34)28-15-22-4-2-8-36-22)13-20(14-27-17)29-19-10-18(26)11-21(12-19)32-5-3-7-35-9-6-32/h10-14,16,22,29H,2-9,15H2,1H3,(H,28,34)
InChIKeyIKSQYHPAPLDAHD-UHFFFAOYSA-N
XLogP2.99
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.99
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-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 69187245) is 1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is Cc1ncc(Nc2cc(F)cc(N3CCCOCC3)c2)cc1-n1cc(C(=O)NCC2CCCO2)nn1.
What is the InChIKey of 1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is IKSQYHPAPLDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-17-24(33-16-23(30-31-33)25(34)28-15-22-4-2-8-36-22)13-20(14-27-17)29-19-10-18(26)11-21(12-19)32-5-3-7-35-9-6-32/h10-14,16,22,29H,2-9,15H2,1H3,(H,28,34).
What are the key properties of 1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
1-[5-[3-fluoro-5-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 2.99, 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-(1,4-oxazepan-4-yl)anilino]-2-methyl-3-pyridinyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69187245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).