10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C65H46F4N10O4S2 — CID 130249087

IUPAC10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(C2CC2c2[nH]ncc2-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4c(F)cccc43)n2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1cccc(-c3c[nH]c4ncccc34)n1)CC2
InChIInChI=1S/C65H46F4N10O4S2/c1-32-8-3-11-45(68)56(32)75-63(81)54-27-35-20-22-78(51-16-4-10-44(67)55(51)60(35)85-54)64(82)49-15-6-13-48(74-49)43-31-72-77-58(43)41-29-40(41)36-24-33(2)57(46(69)25-36)76-62(80)53-26-34-19-23-79(52-28-37(66)17-18-39(52)59(34)84-53)65(83)50-14-5-12-47(73-50)42-30-71-61-38(42)9-7-21-70-61/h3-18,21,24-28,30-31,40-41H,19-20,22-23,29H2,1-2H3,(H,70,71)(H,72,77)(H,75,81)(H,76,80)
InChIKeyYOUDVDRKHCWWGH-UHFFFAOYSA-N
MW1171.27 g/mol
LogP14.22
Rot. Bonds10

About 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130249087) has the molecular formula C65H46F4N10O4S2 and a molecular weight of 1171.27 g/mol. Its IUPAC name is 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130249087
Molecular FormulaC65H46F4N10O4S2
Molecular Weight1171.27 g/mol
Exact Mass1170.31
IUPAC Name10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cc(C2CC2c2[nH]ncc2-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4c(F)cccc43)n2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1cccc(-c3c[nH]c4ncccc34)n1)CC2
InChIInChI=1S/C65H46F4N10O4S2/c1-32-8-3-11-45(68)56(32)75-63(81)54-27-35-20-22-78(51-16-4-10-44(67)55(51)60(35)85-54)64(82)49-15-6-13-48(74-49)43-31-72-77-58(43)41-29-40(41)36-24-33(2)57(46(69)25-36)76-62(80)53-26-34-19-23-79(52-28-37(66)17-18-39(52)59(34)84-53)65(83)50-14-5-12-47(73-50)42-30-71-61-38(42)9-7-21-70-61/h3-18,21,24-28,30-31,40-41H,19-20,22-23,29H2,1-2H3,(H,70,71)(H,72,77)(H,75,81)(H,76,80)
InChIKeyYOUDVDRKHCWWGH-UHFFFAOYSA-N
XLogP14.22
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.27
LogP ≤ 514.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-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 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-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 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130249087) is 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-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 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-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 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cc(C2CC2c2[nH]ncc2-c2cccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4c(F)cccc43)n2)cc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1cccc(-c3c[nH]c4ncccc34)n1)CC2.
What is the InChIKey of 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is YOUDVDRKHCWWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46F4N10O4S2/c1-32-8-3-11-45(68)56(32)75-63(81)54-27-35-20-22-78(51-16-4-10-44(67)55(51)60(35)85-54)64(82)49-15-6-13-48(74-49)43-31-72-77-58(43)41-29-40(41)36-24-33(2)57(46(69)25-36)76-62(80)53-26-34-19-23-79(52-28-37(66)17-18-39(52)59(34)84-53)65(83)50-14-5-12-47(73-50)42-30-71-61-38(42)9-7-21-70-61/h3-18,21,24-28,30-31,40-41H,19-20,22-23,29H2,1-2H3,(H,70,71)(H,72,77)(H,75,81)(H,76,80).
What are the key properties of 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-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 1171.27 g/mol, XLogP of 14.22, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-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 130249087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).