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

C66H49F2N9O5S2 — CID 167045477

IUPAC6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2-c2ccc3c(c2)CNC3=O)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3c[nH]nc3C3CC3)n1)CC2
InChIInChI=1S/C66H49F2N9O5S2/c1-34-9-7-12-47(67)56(34)73-63(79)54-30-39-24-26-77(53-16-6-4-11-45(53)61(39)83-54)66(82)51-22-21-42(58(72-51)37-19-20-43-41(28-37)32-69-62(43)78)40-27-35(2)57(48(68)29-40)74-64(80)55-31-38-23-25-76(52-15-5-3-10-44(52)60(38)84-55)65(81)50-14-8-13-49(71-50)46-33-70-75-59(46)36-17-18-36/h3-16,19-22,27-31,33,36H,17-18,23-26,32H2,1-2H3,(H,69,78)(H,70,75)(H,73,79)(H,74,80)
InChIKeyBUTYLQIRYBDKJI-UHFFFAOYSA-N
MW1150.31 g/mol
LogP13.58
Rot. Bonds10

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

6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 167045477) has the molecular formula C66H49F2N9O5S2 and a molecular weight of 1150.31 g/mol. Its IUPAC name is 6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID167045477
Molecular FormulaC66H49F2N9O5S2
Molecular Weight1150.31 g/mol
Exact Mass1149.33
IUPAC Name6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2-c2ccc3c(c2)CNC3=O)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3c[nH]nc3C3CC3)n1)CC2
InChIInChI=1S/C66H49F2N9O5S2/c1-34-9-7-12-47(67)56(34)73-63(79)54-30-39-24-26-77(53-16-6-4-11-45(53)61(39)83-54)66(82)51-22-21-42(58(72-51)37-19-20-43-41(28-37)32-69-62(43)78)40-27-35(2)57(48(68)29-40)74-64(80)55-31-38-23-25-76(52-15-5-3-10-44(52)60(38)84-55)65(81)50-14-8-13-49(71-50)46-33-70-75-59(46)36-17-18-36/h3-16,19-22,27-31,33,36H,17-18,23-26,32H2,1-2H3,(H,69,78)(H,70,75)(H,73,79)(H,74,80)
InChIKeyBUTYLQIRYBDKJI-UHFFFAOYSA-N
XLogP13.58
TPSA182.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.31
LogP ≤ 513.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-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-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 167045477) is 6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-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-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cc(-c2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)nc2-c2ccc3c(c2)CNC3=O)cc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3c[nH]nc3C3CC3)n1)CC2.
What is the InChIKey of 6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is BUTYLQIRYBDKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49F2N9O5S2/c1-34-9-7-12-47(67)56(34)73-63(79)54-30-39-24-26-77(53-16-6-4-11-45(53)61(39)83-54)66(82)51-22-21-42(58(72-51)37-19-20-43-41(28-37)32-69-62(43)78)40-27-35(2)57(48(68)29-40)74-64(80)55-31-38-23-25-76(52-15-5-3-10-44(52)60(38)84-55)65(81)50-14-8-13-49(71-50)46-33-70-75-59(46)36-17-18-36/h3-16,19-22,27-31,33,36H,17-18,23-26,32H2,1-2H3,(H,69,78)(H,70,75)(H,73,79)(H,74,80).
What are the key properties of 6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 1150.31 g/mol, XLogP of 13.58, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[[6-[6-(3-cyclopropyl-1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 167045477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).