6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C63H52F2N10O4S2 — CID 130248931

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

6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248931) has the molecular formula C63H52F2N10O4S2 and a molecular weight of 1115.30 g/mol. Its IUPAC name is 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130248931
• Molecular Formula: C63H52F2N10O4S2
• Molecular Weight: 1115.30 g/mol
• Exact Mass: 1114.36
• IUPAC Name: 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: CCn1nccc1-c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cc(CC(C)n5nccc5-c5cccc(C(=O)N6CCc7cc(C(=O)Nc8c(C)cccc8F)sc7-c7ccccc76)n5)cc4F)sc3-c3ccccc32)n1
• InChI: InChI=1S/C63H52F2N10O4S2/c1-5-74-52(23-27-66-74)46-17-11-19-48(68-46)62(78)72-29-25-41-35-55(81-59(41)42-14-6-8-21-50(42)72)61(77)71-57-37(3)31-39(33-45(57)65)32-38(4)75-53(24-28-67-75)47-18-12-20-49(69-47)63(79)73-30-26-40-34-54(80-58(40)43-15-7-9-22-51(43)73)60(76)70-56-36(2)13-10-16-44(56)64/h6-24,27-28,31,33-35,38H,5,25-26,29-30,32H2,1-4H3,(H,70,76)(H,71,77)
• InChIKey: HLQFVDYZJQTXFT-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 160.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.30
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248931) is 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is CCn1nccc1-c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cc(CC(C)n5nccc5-c5cccc(C(=O)N6CCc7cc(C(=O)Nc8c(C)cccc8F)sc7-c7ccccc76)n5)cc4F)sc3-c3ccccc32)n1.

What is the InChIKey of 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is HLQFVDYZJQTXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52F2N10O4S2/c1-5-74-52(23-27-66-74)46-17-11-19-48(68-46)62(78)72-29-25-41-35-55(81-59(41)42-14-6-8-21-50(42)72)61(77)71-57-37(3)31-39(33-45(57)65)32-38(4)75-53(24-28-67-75)47-18-12-20-49(69-47)63(79)73-30-26-40-34-54(80-58(40)43-15-7-9-22-51(43)73)60(76)70-56-36(2)13-10-16-44(56)64/h6-24,27-28,31,33-35,38H,5,25-26,29-30,32H2,1-4H3,(H,70,76)(H,71,77).

What are the key properties of 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 1115.30 g/mol, XLogP of 13.29, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(2-ethylpyrazol-3-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[5-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-1-yl]propyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).