N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C62H57F2N17O — CID 145036038

About N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 145036038) has the molecular formula C62H57F2N17O and a molecular weight of 1094.25 g/mol. Its IUPAC name is N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 145036038
• Molecular Formula: C62H57F2N17O
• Molecular Weight: 1094.25 g/mol
• Exact Mass: 1093.49
• IUPAC Name: N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: Cc1cn(C2=CC=C(N)Cc3[nH]c(C4=NC5CN5c5c(Cc6cn(C7=CC=CCc8[nH]c(-c9n[nH]c%10ccc(-c%11cncc(CN%12CCC(F)(F)C%12)c%11)cc9%10)nc87)cn6)cc(-c6cncc(NC(=O)C7CCCCC7)c6)cc54)nc32)cn1
• InChI: InChI=1S/C62H57F2N17O/c1-35-28-79(33-68-35)52-14-12-43(65)23-50-57(52)75-59(72-50)54-47-22-39(42-20-44(27-67-26-42)70-61(82)37-7-3-2-4-8-37)18-40(58(47)81-31-53(81)73-54)19-45-30-80(34-69-45)51-10-6-5-9-49-56(51)74-60(71-49)55-46-21-38(11-13-48(46)76-77-55)41-17-36(24-66-25-41)29-78-16-15-62(63,64)32-78/h5-6,10-14,17-18,20-22,24-28,30,33-34,37,53H,2-4,7-9,15-16,19,23,29,31-32,65H2,1H3,(H,70,82)(H,71,74)(H,72,75)(H,76,77)
• InChIKey: MNCUSSNAUMNZMN-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 221.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.25
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 145036038) is N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is Cc1cn(C2=CC=C(N)Cc3[nH]c(C4=NC5CN5c5c(Cc6cn(C7=CC=CCc8[nH]c(-c9n[nH]c%10ccc(-c%11cncc(CN%12CCC(F)(F)C%12)c%11)cc9%10)nc87)cn6)cc(-c6cncc(NC(=O)C7CCCCC7)c6)cc54)nc32)cn1.

What is the InChIKey of N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is MNCUSSNAUMNZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57F2N17O/c1-35-28-79(33-68-35)52-14-12-43(65)23-50-57(52)75-59(72-50)54-47-22-39(42-20-44(27-67-26-42)70-61(82)37-7-3-2-4-8-37)18-40(58(47)81-31-53(81)73-54)19-45-30-80(34-69-45)51-10-6-5-9-49-56(51)74-60(71-49)55-46-21-38(11-13-48(46)76-77-55)41-17-36(24-66-25-41)29-78-16-15-62(63,64)32-78/h5-6,10-14,17-18,20-22,24-28,30,33-34,37,53H,2-4,7-9,15-16,19,23,29,31-32,65H2,1H3,(H,70,82)(H,71,74)(H,72,75)(H,76,77).

What are the key properties of N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 1094.25 g/mol, XLogP of 9.74, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[5-amino-8-(4-methylimidazol-1-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-7-[[1-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]imidazol-4-yl]methyl]-1,1a-dihydroazirino[1,2-a]quinazolin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 145036038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).