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

C36H35FN6O2S — CID 130248037

IUPAC6-[6-[3-cyclopropyl-1-[2-(dimethylamino)ethyl]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(CCN(C)C)nc3C3CC3)n1)CC2
InChIInChI=1S/C36H35FN6O2S/c1-22-8-6-10-27(37)32(22)39-35(44)31-20-24-16-17-43(30-13-5-4-9-25(30)34(24)46-31)36(45)29-12-7-11-28(38-29)26-21-42(19-18-41(2)3)40-33(26)23-14-15-23/h4-13,20-21,23H,14-19H2,1-3H3,(H,39,44)
InChIKeySDPVSGGSRVRETE-UHFFFAOYSA-N
MW634.78 g/mol
LogP7.02
Rot. Bonds8

About 6-[6-[3-cyclopropyl-1-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248037) has the molecular formula C36H35FN6O2S and a molecular weight of 634.78 g/mol. Its IUPAC name is 6-[6-[3-cyclopropyl-1-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248037
Molecular FormulaC36H35FN6O2S
Molecular Weight634.78 g/mol
Exact Mass634.25
IUPAC Name6-[6-[3-cyclopropyl-1-[2-(dimethylamino)ethyl]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(CCN(C)C)nc3C3CC3)n1)CC2
InChIInChI=1S/C36H35FN6O2S/c1-22-8-6-10-27(37)32(22)39-35(44)31-20-24-16-17-43(30-13-5-4-9-25(30)34(24)46-31)36(45)29-12-7-11-28(38-29)26-21-42(19-18-41(2)3)40-33(26)23-14-15-23/h4-13,20-21,23H,14-19H2,1-3H3,(H,39,44)
InChIKeySDPVSGGSRVRETE-UHFFFAOYSA-N
XLogP7.02
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[6-[3-cyclopropyl-1-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248037) is 6-[6-[3-cyclopropyl-1-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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(CCN(C)C)nc3C3CC3)n1)CC2.
What is the InChIKey of 6-[6-[3-cyclopropyl-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is SDPVSGGSRVRETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O2S/c1-22-8-6-10-27(37)32(22)39-35(44)31-20-24-16-17-43(30-13-5-4-9-25(30)34(24)46-31)36(45)29-12-7-11-28(38-29)26-21-42(19-18-41(2)3)40-33(26)23-14-15-23/h4-13,20-21,23H,14-19H2,1-3H3,(H,39,44).
What are the key properties of 6-[6-[3-cyclopropyl-1-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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 634.78 g/mol, XLogP of 7.02, 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-(dimethylamino)ethyl]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 130248037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).