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

C36H32FN5O3S — CID 130247885

IUPAC6-[6-[3-cyclopropyl-1-(2-methylpropanoyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3cn(C(=O)C(C)C)nc3C3CC3)n1)CC2
InChIInChI=1S/C36H32FN5O3S/c1-20(2)35(44)42-19-25(32(40-42)22-14-15-22)27-11-7-12-28(38-27)36(45)41-17-16-23-18-30(46-33(23)24-9-4-5-13-29(24)41)34(43)39-31-21(3)8-6-10-26(31)37/h4-13,18-20,22H,14-17H2,1-3H3,(H,39,43)
InChIKeyLAZWADHCHLUVLZ-UHFFFAOYSA-N
MW633.75 g/mol
LogP7.75
Rot. Bonds6

About 6-[6-[3-cyclopropyl-1-(2-methylpropanoyl)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-methylpropanoyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247885) has the molecular formula C36H32FN5O3S and a molecular weight of 633.75 g/mol. Its IUPAC name is 6-[6-[3-cyclopropyl-1-(2-methylpropanoyl)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-methylpropanoyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130247885
Molecular FormulaC36H32FN5O3S
Molecular Weight633.75 g/mol
Exact Mass633.22
IUPAC Name6-[6-[3-cyclopropyl-1-(2-methylpropanoyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3cn(C(=O)C(C)C)nc3C3CC3)n1)CC2
InChIInChI=1S/C36H32FN5O3S/c1-20(2)35(44)42-19-25(32(40-42)22-14-15-22)27-11-7-12-28(38-27)36(45)41-17-16-23-18-30(46-33(23)24-9-4-5-13-29(24)41)34(43)39-31-21(3)8-6-10-26(31)37/h4-13,18-20,22H,14-17H2,1-3H3,(H,39,43)
InChIKeyLAZWADHCHLUVLZ-UHFFFAOYSA-N
XLogP7.75
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[6-[3-cyclopropyl-1-(2-methylpropanoyl)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-methylpropanoyl)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-methylpropanoyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247885) is 6-[6-[3-cyclopropyl-1-(2-methylpropanoyl)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-methylpropanoyl)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-methylpropanoyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3cn(C(=O)C(C)C)nc3C3CC3)n1)CC2.
What is the InChIKey of 6-[6-[3-cyclopropyl-1-(2-methylpropanoyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is LAZWADHCHLUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O3S/c1-20(2)35(44)42-19-25(32(40-42)22-14-15-22)27-11-7-12-28(38-27)36(45)41-17-16-23-18-30(46-33(23)24-9-4-5-13-29(24)41)34(43)39-31-21(3)8-6-10-26(31)37/h4-13,18-20,22H,14-17H2,1-3H3,(H,39,43).
What are the key properties of 6-[6-[3-cyclopropyl-1-(2-methylpropanoyl)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-methylpropanoyl)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 633.75 g/mol, XLogP of 7.75, 6 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-methylpropanoyl)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 130247885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).