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

C72H55F2N11O4S2 — CID 130249154

IUPACN-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cc(-c6ccc(-c7c(-c8cccc(C(=O)N9CCc%10cc(C(=O)Nc%11c(C)cccc%11F)sc%10-c%10ccccc%109)n8)cnn7Cc7ccccc7)nc6)cc5F)sc4-c4ccccc43)n2)n(C)n1
InChIInChI=1S/C72H55F2N11O4S2/c1-41-15-12-20-52(73)64(41)79-69(86)62-36-45-29-31-83(59-25-10-8-18-49(59)67(45)90-62)71(88)57-23-13-21-54(77-57)51-39-76-85(40-44-16-6-5-7-17-44)66(51)56-28-27-47(38-75-56)48-33-42(2)65(53(74)35-48)80-70(87)63-37-46-30-32-84(60-26-11-9-19-50(60)68(46)91-63)72(89)58-24-14-22-55(78-58)61-34-43(3)81-82(61)4/h5-28,33-39H,29-32,40H2,1-4H3,(H,79,86)(H,80,87)
InChIKeyTZDLBGPCGNEGQA-UHFFFAOYSA-N
MW1240.43 g/mol
LogP15.09
Rot. Bonds12

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

N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130249154) has the molecular formula C72H55F2N11O4S2 and a molecular weight of 1240.43 g/mol. Its IUPAC name is N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130249154
Molecular FormulaC72H55F2N11O4S2
Molecular Weight1240.43 g/mol
Exact Mass1239.38
IUPAC NameN-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cc(-c6ccc(-c7c(-c8cccc(C(=O)N9CCc%10cc(C(=O)Nc%11c(C)cccc%11F)sc%10-c%10ccccc%109)n8)cnn7Cc7ccccc7)nc6)cc5F)sc4-c4ccccc43)n2)n(C)n1
InChIInChI=1S/C72H55F2N11O4S2/c1-41-15-12-20-52(73)64(41)79-69(86)62-36-45-29-31-83(59-25-10-8-18-49(59)67(45)90-62)71(88)57-23-13-21-54(77-57)51-39-76-85(40-44-16-6-5-7-17-44)66(51)56-28-27-47(38-75-56)48-33-42(2)65(53(74)35-48)80-70(87)63-37-46-30-32-84(60-26-11-9-19-50(60)68(46)91-63)72(89)58-24-14-22-55(78-58)61-34-43(3)81-82(61)4/h5-28,33-39H,29-32,40H2,1-4H3,(H,79,86)(H,80,87)
InChIKeyTZDLBGPCGNEGQA-UHFFFAOYSA-N
XLogP15.09
TPSA173.13 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.43
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-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 N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130249154) is N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cc(-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cc(-c6ccc(-c7c(-c8cccc(C(=O)N9CCc%10cc(C(=O)Nc%11c(C)cccc%11F)sc%10-c%10ccccc%109)n8)cnn7Cc7ccccc7)nc6)cc5F)sc4-c4ccccc43)n2)n(C)n1.
What is the InChIKey of N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is TZDLBGPCGNEGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H55F2N11O4S2/c1-41-15-12-20-52(73)64(41)79-69(86)62-36-45-29-31-83(59-25-10-8-18-49(59)67(45)90-62)71(88)57-23-13-21-54(77-57)51-39-76-85(40-44-16-6-5-7-17-44)66(51)56-28-27-47(38-75-56)48-33-42(2)65(53(74)35-48)80-70(87)63-37-46-30-32-84(60-26-11-9-19-50(60)68(46)91-63)72(89)58-24-14-22-55(78-58)61-34-43(3)81-82(61)4/h5-28,33-39H,29-32,40H2,1-4H3,(H,79,86)(H,80,87).
What are the key properties of N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 1240.43 g/mol, XLogP of 15.09, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[1-benzyl-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazol-5-yl]-3-pyridinyl]-2-fluoro-6-methylphenyl]-6-[6-(2,5-dimethylpyrazol-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130249154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).