6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C48H59ClF2N12O5 — CID 176558058

About 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558058) has the molecular formula C48H59ClF2N12O5 and a molecular weight of 957.53 g/mol. Its IUPAC name is 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176558058
• Molecular Formula: C48H59ClF2N12O5
• Molecular Weight: 957.53 g/mol
• Exact Mass: 956.44
• IUPAC Name: 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(N2CCc3c(CN4CC[C@H](N5CCC(C6CCN(C(=O)c7cc(N8CCC(=O)NC8=O)c(Cl)c(C)n7)CC6)CC5)C(F)(F)C4)cccc32)nn2c(C(=O)N[C@@H]3CC[C@H]3OC)cnc12
• InChI: InChI=1S/C48H59ClF2N12O5/c1-28-43(49)37(62-22-15-42(64)56-47(62)67)23-35(54-28)46(66)60-19-11-30(12-20-60)29-9-17-59(18-10-29)40-14-16-58(27-48(40,50)51)26-31-5-4-6-36-32(31)13-21-61(36)41-24-34(52-2)44-53-25-38(63(44)57-41)45(65)55-33-7-8-39(33)68-3/h4-6,23-25,29-30,33,39-40,52H,7-22,26-27H2,1-3H3,(H,55,65)(H,56,64,67)/t33-,39-,40+/m1/s1
• InChIKey: FTVDRCRSINHXCL-LYYQXPAXSA-N
• XLogP: 5.65
• TPSA: 172.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558058) is 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(CN4CC[C@H](N5CCC(C6CCN(C(=O)c7cc(N8CCC(=O)NC8=O)c(Cl)c(C)n7)CC6)CC5)C(F)(F)C4)cccc32)nn2c(C(=O)N[C@@H]3CC[C@H]3OC)cnc12.

What is the InChIKey of 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is FTVDRCRSINHXCL-LYYQXPAXSA-N. The full InChI is InChI=1S/C48H59ClF2N12O5/c1-28-43(49)37(62-22-15-42(64)56-47(62)67)23-35(54-28)46(66)60-19-11-30(12-20-60)29-9-17-59(18-10-29)40-14-16-58(27-48(40,50)51)26-31-5-4-6-36-32(31)13-21-61(36)41-24-34(52-2)44-53-25-38(63(44)57-41)45(65)55-33-7-8-39(33)68-3/h4-6,23-25,29-30,33,39-40,52H,7-22,26-27H2,1-3H3,(H,55,65)(H,56,64,67)/t33-,39-,40+/m1/s1.

What are the key properties of 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 957.53 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[(4S)-4-[4-[1-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)-6-methylpyridine-2-carbonyl]piperidin-4-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-N-[(1R,2R)-2-methoxycyclobutyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).