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

C35H32FN5O3S — CID 130248417

IUPAC6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCOCCn1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)c(C2CC2)n1
InChIInChI=1S/C35H32FN5O3S/c1-21-7-5-9-26(36)31(21)38-34(42)30-19-23-15-16-41(29-12-4-3-8-24(29)33(23)45-30)35(43)28-11-6-10-27(37-28)25-20-40(17-18-44-2)39-32(25)22-13-14-22/h3-12,19-20,22H,13-18H2,1-2H3,(H,38,42)
InChIKeyTWXPLUKBMPTJLH-UHFFFAOYSA-N
MW621.74 g/mol
LogP7.10
Rot. Bonds8

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

6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248417) has the molecular formula C35H32FN5O3S and a molecular weight of 621.74 g/mol. Its IUPAC name is 6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248417
Molecular FormulaC35H32FN5O3S
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCOCCn1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)c(C2CC2)n1
InChIInChI=1S/C35H32FN5O3S/c1-21-7-5-9-26(36)31(21)38-34(42)30-19-23-15-16-41(29-12-4-3-8-24(29)33(23)45-30)35(43)28-11-6-10-27(37-28)25-20-40(17-18-44-2)39-32(25)22-13-14-22/h3-12,19-20,22H,13-18H2,1-2H3,(H,38,42)
InChIKeyTWXPLUKBMPTJLH-UHFFFAOYSA-N
XLogP7.10
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-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-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-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-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248417) is 6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-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-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-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-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COCCn1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)c(C2CC2)n1.
What is the InChIKey of 6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is TWXPLUKBMPTJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O3S/c1-21-7-5-9-26(36)31(21)38-34(42)30-19-23-15-16-41(29-12-4-3-8-24(29)33(23)45-30)35(43)28-11-6-10-27(37-28)25-20-40(17-18-44-2)39-32(25)22-13-14-22/h3-12,19-20,22H,13-18H2,1-2H3,(H,38,42).
What are the key properties of 6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 621.74 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).