1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide

C68H75F3N10O10 — CID 167270339

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167270339) has the molecular formula C68H75F3N10O10 and a molecular weight of 1249.40 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 167270339
• Molecular Formula: C68H75F3N10O10
• Molecular Weight: 1249.40 g/mol
• Exact Mass: 1248.56
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(C#CCNCc4cnn(Cc5ccc(COCCCCCOCC(C)(C)c6cc7cc(NC(=O)C8(c9ccc%10c(c9)OC(F)(F)O%10)CC8)c(F)cc7n6C[C@@H](O)CO)nn5)c4)ccc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C68H75F3N10O10/c1-45(48-12-6-4-7-13-48)29-62(84)78-25-22-66(87,23-26-78)42-79-44-73-56-30-46(14-18-54(56)63(79)85)11-10-24-72-35-47-36-74-80(37-47)38-51-16-17-52(77-76-51)41-88-27-8-5-9-28-89-43-65(2,3)61-32-49-31-57(55(69)34-58(49)81(61)39-53(83)40-82)75-64(86)67(20-21-67)50-15-19-59-60(33-50)91-68(70,71)90-59/h4,6-7,12-19,30-34,36-37,44-45,53,72,82-83,87H,5,8-9,20-29,35,38-43H2,1-3H3,(H,75,86)/t45-,53-/m1/s1
• InChIKey: SHGDVLMPSHFKKE-VTTGIQHCSA-N
• XLogP: 8.24
• TPSA: 242.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.40
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide (CID 167270339) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(C#CCNCc4cnn(Cc5ccc(COCCCCCOCC(C)(C)c6cc7cc(NC(=O)C8(c9ccc%10c(c9)OC(F)(F)O%10)CC8)c(F)cc7n6C[C@@H](O)CO)nn5)c4)ccc3c2=O)CC1)c1ccccc1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is SHGDVLMPSHFKKE-VTTGIQHCSA-N. The full InChI is InChI=1S/C68H75F3N10O10/c1-45(48-12-6-4-7-13-48)29-62(84)78-25-22-66(87,23-26-78)42-79-44-73-56-30-46(14-18-54(56)63(79)85)11-10-24-72-35-47-36-74-80(37-47)38-51-16-17-52(77-76-51)41-88-27-8-5-9-28-89-43-65(2,3)61-32-49-31-57(55(69)34-58(49)81(61)39-53(83)40-82)75-64(86)67(20-21-67)50-15-19-59-60(33-50)91-68(70,71)90-59/h4,6-7,12-19,30-34,36-37,44-45,53,72,82-83,87H,5,8-9,20-29,35,38-43H2,1-3H3,(H,75,86)/t45-,53-/m1/s1.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 1249.40 g/mol, XLogP of 8.24, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167270339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).