N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C47H49F2N13O3 — CID 176559815

About N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176559815) has the molecular formula C47H49F2N13O3 and a molecular weight of 881.99 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176559815
• Molecular Formula: C47H49F2N13O3
• Molecular Weight: 881.99 g/mol
• Exact Mass: 881.40
• IUPAC Name: N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(-c4ccc(CN5CCC(N6CCN(c7ccc8c(N9CCC(=O)NC9=O)cncc8c7)CC6)C(F)(F)C5)cn4)cccc32)nn2c(C(=O)NC3CC3)cnc12
• InChI: InChI=1S/C47H49F2N13O3/c1-50-37-22-42(56-62-40(26-53-44(37)62)45(64)54-31-6-7-31)60-15-11-35-34(3-2-4-38(35)60)36-10-5-29(23-52-36)27-57-14-12-41(47(48,49)28-57)59-19-17-58(18-20-59)32-8-9-33-30(21-32)24-51-25-39(33)61-16-13-43(63)55-46(61)65/h2-5,8-10,21-26,31,41,50H,6-7,11-20,27-28H2,1H3,(H,54,64)(H,55,63,65)
• InChIKey: KRDGGEIPGRAPOZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 159.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.99
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176559815) is N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(CN5CCC(N6CCN(c7ccc8c(N9CCC(=O)NC9=O)cncc8c7)CC6)C(F)(F)C5)cn4)cccc32)nn2c(C(=O)NC3CC3)cnc12.

What is the InChIKey of N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is KRDGGEIPGRAPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49F2N13O3/c1-50-37-22-42(56-62-40(26-53-44(37)62)45(64)54-31-6-7-31)60-15-11-35-34(3-2-4-38(35)60)36-10-5-29(23-52-36)27-57-14-12-41(47(48,49)28-57)59-19-17-58(18-20-59)32-8-9-33-30(21-32)24-51-25-39(33)61-16-13-43(63)55-46(61)65/h2-5,8-10,21-26,31,41,50H,6-7,11-20,27-28H2,1H3,(H,54,64)(H,55,63,65).

What are the key properties of N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 881.99 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[4-[5-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176559815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).