6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H26FN5O2S — CID 130248164

IUPAC6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)n(C)n1
InChIInChI=1S/C31H26FN5O2S/c1-18-8-6-10-22(32)28(18)34-30(38)27-17-20-14-15-37(25-13-5-4-9-21(25)29(20)40-27)31(39)24-12-7-11-23(33-24)26-16-19(2)35-36(26)3/h4-13,16-17H,14-15H2,1-3H3,(H,34,38)
InChIKeyJBNJKIKPTHKNFX-UHFFFAOYSA-N
MW551.65 g/mol
LogP6.42
Rot. Bonds4

About 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248164) has the molecular formula C31H26FN5O2S and a molecular weight of 551.65 g/mol. Its IUPAC name is 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248164
Molecular FormulaC31H26FN5O2S
Molecular Weight551.65 g/mol
Exact Mass551.18
IUPAC Name6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)n(C)n1
InChIInChI=1S/C31H26FN5O2S/c1-18-8-6-10-22(32)28(18)34-30(38)27-17-20-14-15-37(25-13-5-4-9-21(25)29(20)40-27)31(39)24-12-7-11-23(33-24)26-16-19(2)35-36(26)3/h4-13,16-17H,14-15H2,1-3H3,(H,34,38)
InChIKeyJBNJKIKPTHKNFX-UHFFFAOYSA-N
XLogP6.42
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248164) is 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)n(C)n1.
What is the InChIKey of 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is JBNJKIKPTHKNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2S/c1-18-8-6-10-22(32)28(18)34-30(38)27-17-20-14-15-37(25-13-5-4-9-21(25)29(20)40-27)31(39)24-12-7-11-23(33-24)26-16-19(2)35-36(26)3/h4-13,16-17H,14-15H2,1-3H3,(H,34,38).
What are the key properties of 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).