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

C69H58F2N10O8S4 — CID 130248382

IUPAC6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCCS(=O)(=O)n1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)c(C2CC2c2cc(C)c(NC(=O)c3cc4c(s3)-c3ccccc3N(C(=O)c3cccc(-c5cnn(S(=O)(=O)C6CC6)c5C5CC5)n3)CC4)c(F)c2)n1
InChIInChI=1S/C69H58F2N10O8S4/c1-4-92(86,87)80-36-49(53-17-11-19-55(74-53)69(85)79-29-27-40-32-58(90-64(40)45-14-6-8-21-57(45)79)66(82)75-60-37(2)12-9-15-50(60)70)62(77-80)47-34-46(47)42-30-38(3)61(51(71)31-42)76-67(83)59-33-41-26-28-78(56-20-7-5-13-44(56)65(41)91-59)68(84)54-18-10-16-52(73-54)48-35-72-81(63(48)39-22-23-39)93(88,89)43-24-25-43/h5-21,30-33,35-36,39,43,46-47H,4,22-29,34H2,1-3H3,(H,75,82)(H,76,83)
InChIKeyQAPFCIMVBSIFPU-UHFFFAOYSA-N
MW1321.55 g/mol
LogP13.15
Rot. Bonds15

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

6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248382) has the molecular formula C69H58F2N10O8S4 and a molecular weight of 1321.55 g/mol. Its IUPAC name is 6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-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-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248382
Molecular FormulaC69H58F2N10O8S4
Molecular Weight1321.55 g/mol
Exact Mass1320.33
IUPAC Name6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCCS(=O)(=O)n1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)c(C2CC2c2cc(C)c(NC(=O)c3cc4c(s3)-c3ccccc3N(C(=O)c3cccc(-c5cnn(S(=O)(=O)C6CC6)c5C5CC5)n3)CC4)c(F)c2)n1
InChIInChI=1S/C69H58F2N10O8S4/c1-4-92(86,87)80-36-49(53-17-11-19-55(74-53)69(85)79-29-27-40-32-58(90-64(40)45-14-6-8-21-57(45)79)66(82)75-60-37(2)12-9-15-50(60)70)62(77-80)47-34-46(47)42-30-38(3)61(51(71)31-42)76-67(83)59-33-41-26-28-78(56-20-7-5-13-44(56)65(41)91-59)68(84)54-18-10-16-52(73-54)48-35-72-81(63(48)39-22-23-39)93(88,89)43-24-25-43/h5-21,30-33,35-36,39,43,46-47H,4,22-29,34H2,1-3H3,(H,75,82)(H,76,83)
InChIKeyQAPFCIMVBSIFPU-UHFFFAOYSA-N
XLogP13.15
TPSA228.52 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.55
LogP ≤ 513.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-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-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-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-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248382) is 6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-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-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-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-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is CCS(=O)(=O)n1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)n2)c(C2CC2c2cc(C)c(NC(=O)c3cc4c(s3)-c3ccccc3N(C(=O)c3cccc(-c5cnn(S(=O)(=O)C6CC6)c5C5CC5)n3)CC4)c(F)c2)n1.
What is the InChIKey of 6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is QAPFCIMVBSIFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H58F2N10O8S4/c1-4-92(86,87)80-36-49(53-17-11-19-55(74-53)69(85)79-29-27-40-32-58(90-64(40)45-14-6-8-21-57(45)79)66(82)75-60-37(2)12-9-15-50(60)70)62(77-80)47-34-46(47)42-30-38(3)61(51(71)31-42)76-67(83)59-33-41-26-28-78(56-20-7-5-13-44(56)65(41)91-59)68(84)54-18-10-16-52(73-54)48-35-72-81(63(48)39-22-23-39)93(88,89)43-24-25-43/h5-21,30-33,35-36,39,43,46-47H,4,22-29,34H2,1-3H3,(H,75,82)(H,76,83).
What are the key properties of 6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-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 1321.55 g/mol, XLogP of 13.15, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-[2-[4-[[6-[6-(5-cyclopropyl-1-cyclopropylsulfonylpyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-1-ethylsulfonylpyrazol-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 130248382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).