ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate

C70H60F2N10O7S2 — CID 130249031

IUPACethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate
SMILESCCOC(=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(-c5cn(CCOC)nc5C5CC5)n3)CC4)c(F)c2)n1
InChIInChI=1S/C70H60F2N10O7S2/c1-5-89-70(87)82-37-49(53-18-12-20-55(74-53)69(86)81-28-25-41-33-58(90-64(41)44-14-6-9-22-57(44)81)66(83)75-60-38(2)13-10-16-50(60)71)63(78-82)47-35-46(47)43-31-39(3)61(51(72)32-43)76-67(84)59-34-42-26-27-80(56-21-8-7-15-45(56)65(42)91-59)68(85)54-19-11-17-52(73-54)48-36-79(29-30-88-4)77-62(48)40-23-24-40/h6-22,31-34,36-37,40,46-47H,5,23-30,35H2,1-4H3,(H,75,83)(H,76,84)
InChIKeyPRRXMEVZJSSTPW-UHFFFAOYSA-N
MW1255.44 g/mol
LogP14.27
Rot. Bonds15

About ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate

ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate (PubChem CID 130249031) has the molecular formula C70H60F2N10O7S2 and a molecular weight of 1255.44 g/mol. Its IUPAC name is ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate
PubChem CID130249031
Molecular FormulaC70H60F2N10O7S2
Molecular Weight1255.44 g/mol
Exact Mass1254.41
IUPAC Nameethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate
SMILESCCOC(=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(-c5cn(CCOC)nc5C5CC5)n3)CC4)c(F)c2)n1
InChIInChI=1S/C70H60F2N10O7S2/c1-5-89-70(87)82-37-49(53-18-12-20-55(74-53)69(86)81-28-25-41-33-58(90-64(41)44-14-6-9-22-57(44)81)66(83)75-60-38(2)13-10-16-50(60)71)63(78-82)47-35-46(47)43-31-39(3)61(51(72)32-43)76-67(84)59-34-42-26-27-80(56-21-8-7-15-45(56)65(42)91-59)68(85)54-19-11-17-52(73-54)48-36-79(29-30-88-4)77-62(48)40-23-24-40/h6-22,31-34,36-37,40,46-47H,5,23-30,35H2,1-4H3,(H,75,83)(H,76,84)
InChIKeyPRRXMEVZJSSTPW-UHFFFAOYSA-N
XLogP14.27
TPSA195.77 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.44
LogP ≤ 514.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate (CID 130249031) is ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate is CCOC(=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(-c5cn(CCOC)nc5C5CC5)n3)CC4)c(F)c2)n1.
What is the InChIKey of ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate?
The InChIKey is PRRXMEVZJSSTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60F2N10O7S2/c1-5-89-70(87)82-37-49(53-18-12-20-55(74-53)69(86)81-28-25-41-33-58(90-64(41)44-14-6-9-22-57(44)81)66(83)75-60-38(2)13-10-16-50(60)71)63(78-82)47-35-46(47)43-31-39(3)61(51(72)32-43)76-67(84)59-34-42-26-27-80(56-21-8-7-15-45(56)65(42)91-59)68(85)54-19-11-17-52(73-54)48-36-79(29-30-88-4)77-62(48)40-23-24-40/h6-22,31-34,36-37,40,46-47H,5,23-30,35H2,1-4H3,(H,75,83)(H,76,84).
What are the key properties of ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate?
ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate has a molecular weight of 1255.44 g/mol, XLogP of 14.27, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-[[6-[6-[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-3-fluoro-5-methylphenyl]cyclopropyl]-4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]pyrazole-1-carboxylate is sourced from PubChem (CID 130249031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).