N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

C62H48F2N16O — CID 145036787

About N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 145036787) has the molecular formula C62H48F2N16O and a molecular weight of 1071.17 g/mol. Its IUPAC name is N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 145036787
• Molecular Formula: C62H48F2N16O
• Molecular Weight: 1071.17 g/mol
• Exact Mass: 1070.42
• IUPAC Name: N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
• SMILES: Cn1nc(-c2nc3c([nH]2)NC=CC=C3c2ccnc(-c3c(F)c(-c4cncc(NC(=O)c5ccccc5)c4)cc4c(-c5nc6c([nH]5)CC(N)=CC=C6c5ccncc5)n[nH]c34)c2)c2cc(-c3cncc(CN4CCCC4)c3)c(F)cc21
• InChI: InChI=1S/C62H48F2N16O/c1-79-51-28-48(63)44(38-22-34(29-67-30-38)33-80-20-5-6-21-80)26-46(51)58(78-79)61-74-56-42(10-7-16-70-59(56)75-61)37-15-19-69-49(24-37)52-53(64)45(39-23-41(32-68-31-39)71-62(81)36-8-3-2-4-9-36)27-47-55(52)76-77-57(47)60-72-50-25-40(65)11-12-43(54(50)73-60)35-13-17-66-18-14-35/h2-4,7-19,22-24,26-32,70H,5-6,20-21,25,33,65H2,1H3,(H,71,81)(H,72,73)(H,74,75)(H,76,77)
• InChIKey: NFRJEPDBQJDZRD-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 225.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1071.17
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 145036787) is N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is Cn1nc(-c2nc3c([nH]2)NC=CC=C3c2ccnc(-c3c(F)c(-c4cncc(NC(=O)c5ccccc5)c4)cc4c(-c5nc6c([nH]5)CC(N)=CC=C6c5ccncc5)n[nH]c34)c2)c2cc(-c3cncc(CN4CCCC4)c3)c(F)cc21.

What is the InChIKey of N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?

The InChIKey is NFRJEPDBQJDZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48F2N16O/c1-79-51-28-48(63)44(38-22-34(29-67-30-38)33-80-20-5-6-21-80)26-46(51)58(78-79)61-74-56-42(10-7-16-70-59(56)75-61)37-15-19-69-49(24-37)52-53(64)45(39-23-41(32-68-31-39)71-62(81)36-8-3-2-4-9-36)27-47-55(52)76-77-57(47)60-72-50-25-40(65)11-12-43(54(50)73-60)35-13-17-66-18-14-35/h2-4,7-19,22-24,26-32,70H,5-6,20-21,25,33,65H2,1H3,(H,71,81)(H,72,73)(H,74,75)(H,76,77).

What are the key properties of N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?

N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1071.17 g/mol, XLogP of 11.14, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(5-amino-8-pyridin-4-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-6-fluoro-7-[4-[2-[6-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazol-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145036787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).