(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol

C30H32F3N5O — CID 158675171

About (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol

(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol (PubChem CID 158675171) has the molecular formula C30H32F3N5O and a molecular weight of 535.61 g/mol. Its IUPAC name is (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
• PubChem CID: 158675171
• Molecular Formula: C30H32F3N5O
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.26
• IUPAC Name: (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol
• SMILES: C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(F)CCCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C30H32F3N5O/c1-17-10-18(11-25(34)29(17)39)22-6-9-35-15-19(22)12-27-36-16-21-4-5-26(37-38(21)27)28-23(31)13-20(14-24(28)32)30(33)7-2-3-8-30/h4-6,9,13-18,25,29,39H,2-3,7-8,10-12,34H2,1H3/t17-,18+,25+,29+/m0/s1
• InChIKey: IEKREKMCSYVJOS-OUXIUSEWSA-N
• XLogP: 5.60
• TPSA: 89.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol?

The IUPAC name of (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol (CID 158675171) is (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol.

What is the SMILES notation for (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol?

The canonical SMILES for (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol is C[C@H]1C[C@@H](c2ccncc2Cc2ncc3ccc(-c4c(F)cc(C5(F)CCCC5)cc4F)nn23)C[C@@H](N)[C@@H]1O.

What is the InChIKey of (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol?

The InChIKey is IEKREKMCSYVJOS-OUXIUSEWSA-N. The full InChI is InChI=1S/C30H32F3N5O/c1-17-10-18(11-25(34)29(17)39)22-6-9-35-15-19(22)12-27-36-16-21-4-5-26(37-38(21)27)28-23(31)13-20(14-24(28)32)30(33)7-2-3-8-30/h4-6,9,13-18,25,29,39H,2-3,7-8,10-12,34H2,1H3/t17-,18+,25+,29+/m0/s1.

What are the key properties of (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol?

(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol has a molecular weight of 535.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 158675171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).