methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate

C30H32F2N6O2 — CID 162249439

About methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 162249439) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
• PubChem CID: 162249439
• Molecular Formula: C30H32F2N6O2
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.26
• IUPAC Name: methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate
• SMILES: COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C[C@@H]1C
• InChI: InChI=1S/C30H32F2N6O2/c1-16-9-19(12-25(33)29(16)36-30(39)40-2)22-7-8-34-14-20(22)13-27-35-15-21-5-6-26(37-38(21)27)28-23(31)10-18(11-24(28)32)17-3-4-17/h5-8,10-11,14-17,19,25,29H,3-4,9,12-13,33H2,1-2H3,(H,36,39)/t16-,19+,25+,29-/m0/s1
• InChIKey: ZXUCFHQKOHZAQD-CMGCNRJTSA-N
• XLogP: 5.10
• TPSA: 107.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate?

The IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 162249439) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5CC5)cc4F)nn23)C[C@@H]1C.

What is the InChIKey of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate?

The InChIKey is ZXUCFHQKOHZAQD-CMGCNRJTSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c1-16-9-19(12-25(33)29(16)36-30(39)40-2)22-7-8-34-14-20(22)13-27-35-15-21-5-6-26(37-38(21)27)28-23(31)10-18(11-24(28)32)17-3-4-17/h5-8,10-11,14-17,19,25,29H,3-4,9,12-13,33H2,1-2H3,(H,36,39)/t16-,19+,25+,29-/m0/s1.

What are the key properties of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate?

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 546.62 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 162249439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).