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

C34H30FN5O4S2 — CID 130248421

IUPAC6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)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(CS(C)(=O)=O)nc3C3CC3)n1)CC2
InChIInChI=1S/C34H30FN5O4S2/c1-20-7-5-9-25(35)30(20)37-33(41)29-17-22-15-16-40(28-12-4-3-8-23(28)32(22)45-29)34(42)27-11-6-10-26(36-27)24-18-39(19-46(2,43)44)38-31(24)21-13-14-21/h3-12,17-18,21H,13-16,19H2,1-2H3,(H,37,41)
InChIKeyYUINJRPYMNMAAN-UHFFFAOYSA-N
MW655.78 g/mol
LogP6.46
Rot. Bonds7

About 6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248421) has the molecular formula C34H30FN5O4S2 and a molecular weight of 655.78 g/mol. Its IUPAC name is 6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248421
Molecular FormulaC34H30FN5O4S2
Molecular Weight655.78 g/mol
Exact Mass655.17
IUPAC Name6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)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(CS(C)(=O)=O)nc3C3CC3)n1)CC2
InChIInChI=1S/C34H30FN5O4S2/c1-20-7-5-9-25(35)30(20)37-33(41)29-17-22-15-16-40(28-12-4-3-8-23(28)32(22)45-29)34(42)27-11-6-10-26(36-27)24-18-39(19-46(2,43)44)38-31(24)21-13-14-21/h3-12,17-18,21H,13-16,19H2,1-2H3,(H,37,41)
InChIKeyYUINJRPYMNMAAN-UHFFFAOYSA-N
XLogP6.46
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248421) is 6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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(CS(C)(=O)=O)nc3C3CC3)n1)CC2.
What is the InChIKey of 6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is YUINJRPYMNMAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O4S2/c1-20-7-5-9-25(35)30(20)37-33(41)29-17-22-15-16-40(28-12-4-3-8-23(28)32(22)45-29)34(42)27-11-6-10-26(36-27)24-18-39(19-46(2,43)44)38-31(24)21-13-14-21/h3-12,17-18,21H,13-16,19H2,1-2H3,(H,37,41).
What are the key properties of 6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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 655.78 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-cyclopropyl-1-(methylsulfonylmethyl)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 130248421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).