1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide

C62H69F7N8O10 — CID 168959932

About 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide

1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide (PubChem CID 168959932) has the molecular formula C62H69F7N8O10 and a molecular weight of 1219.27 g/mol. Its IUPAC name is 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide
• PubChem CID: 168959932
• Molecular Formula: C62H69F7N8O10
• Molecular Weight: 1219.27 g/mol
• Exact Mass: 1218.50
• IUPAC Name: 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide
• SMILES: CC(C)(COCCCCCOCc1ccc(Cn2cc(C(=O)NCCCCc3ccc(OCc4ccc(F)c(C(F)(F)F)c4)c(CNCCO)c3)cn2)nn1)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@H](O)CO
• InChI: InChI=1S/C62H69F7N8O10/c1-59(2,56-27-41-26-51(50(64)29-52(41)77(56)34-47(80)35-79)73-58(82)60(17-18-60)44-11-16-54-55(28-44)87-62(68,69)86-54)38-84-23-7-3-6-22-83-37-46-13-12-45(74-75-46)33-76-32-43(31-72-76)57(81)71-19-5-4-8-39-10-15-53(42(24-39)30-70-20-21-78)85-36-40-9-14-49(63)48(25-40)61(65,66)67/h9-16,24-29,31-32,47,70,78-80H,3-8,17-23,30,33-38H2,1-2H3,(H,71,81)(H,73,82)/t47-/m0/s1
• InChIKey: CBVUWJKEQVNHEE-MFERNQICSA-N
• XLogP: 9.41
• TPSA: 225.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1219.27
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide?

The IUPAC name of 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide (CID 168959932) is 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide is CC(C)(COCCCCCOCc1ccc(Cn2cc(C(=O)NCCCCc3ccc(OCc4ccc(F)c(C(F)(F)F)c4)c(CNCCO)c3)cn2)nn1)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@H](O)CO.

What is the InChIKey of 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide?

The InChIKey is CBVUWJKEQVNHEE-MFERNQICSA-N. The full InChI is InChI=1S/C62H69F7N8O10/c1-59(2,56-27-41-26-51(50(64)29-52(41)77(56)34-47(80)35-79)73-58(82)60(17-18-60)44-11-16-54-55(28-44)87-62(68,69)86-54)38-84-23-7-3-6-22-83-37-46-13-12-45(74-75-46)33-76-32-43(31-72-76)57(81)71-19-5-4-8-39-10-15-53(42(24-39)30-70-20-21-78)85-36-40-9-14-49(63)48(25-40)61(65,66)67/h9-16,24-29,31-32,47,70,78-80H,3-8,17-23,30,33-38H2,1-2H3,(H,71,81)(H,73,82)/t47-/m0/s1.

What are the key properties of 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide?

1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide has a molecular weight of 1219.27 g/mol, XLogP of 9.41, 32 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[5-[2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-2-yl]-2-methylpropoxy]pentoxymethyl]pyridazin-3-yl]methyl]-N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]pyrazole-4-carboxamide is sourced from PubChem (CID 168959932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).