N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide

C59H44F2N14O3 — CID 145037079

About N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide

N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide (PubChem CID 145037079) has the molecular formula C59H44F2N14O3 and a molecular weight of 1035.09 g/mol. Its IUPAC name is N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide
• PubChem CID: 145037079
• Molecular Formula: C59H44F2N14O3
• Molecular Weight: 1035.09 g/mol
• Exact Mass: 1034.37
• IUPAC Name: N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide
• SMILES: Cn1nc(-c2nc3c([nH]2)NC=CC=C3c2coc(-c3c(F)c(-c4cncc(NC(=O)c5ccccc5)c4)cc4c3NNC=C4c3nc4c(-c5ccoc5)ccnc4[nH]3)c2)c2cc(-c3cncc(CN4CCCC4)c3)c(F)cc21
• InChI: InChI=1S/C59H44F2N14O3/c1-74-47-23-46(60)41(35-18-32(24-62-25-35)29-75-15-5-6-16-75)21-44(47)54(73-74)58-69-52-39(10-7-13-64-56(52)71-58)37-20-48(78-31-37)49-50(61)42(36-19-38(27-63-26-36)67-59(76)33-8-3-2-4-9-33)22-43-45(28-66-72-51(43)49)55-68-53-40(34-12-17-77-30-34)11-14-65-57(53)70-55/h2-4,7-14,17-28,30-31,64,66,72H,5-6,15-16,29H2,1H3,(H,67,76)(H,69,71)(H,65,68,70)
• InChIKey: OTUBRIXTEUGEDJ-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 208.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.09
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide (CID 145037079) is N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide is Cn1nc(-c2nc3c([nH]2)NC=CC=C3c2coc(-c3c(F)c(-c4cncc(NC(=O)c5ccccc5)c4)cc4c3NNC=C4c3nc4c(-c5ccoc5)ccnc4[nH]3)c2)c2cc(-c3cncc(CN4CCCC4)c3)c(F)cc21.

What is the InChIKey of N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide?

The InChIKey is OTUBRIXTEUGEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44F2N14O3/c1-74-47-23-46(60)41(35-18-32(24-62-25-35)29-75-15-5-6-16-75)21-44(47)54(73-74)58-69-52-39(10-7-13-64-56(52)71-58)37-20-48(78-31-37)49-50(61)42(36-19-38(27-63-26-36)67-59(76)33-8-3-2-4-9-33)22-43-45(28-66-72-51(43)49)55-68-53-40(34-12-17-77-30-34)11-14-65-57(53)70-55/h2-4,7-14,17-28,30-31,64,66,72H,5-6,15-16,29H2,1H3,(H,67,76)(H,69,71)(H,65,68,70).

What are the key properties of N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide?

N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide has a molecular weight of 1035.09 g/mol, XLogP of 11.70, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-fluoro-8-[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]furan-2-yl]-4-[7-(furan-3-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1,2-dihydrocinnolin-6-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145037079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).