2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

C25H29N7O3 — CID 169092245

IUPAC2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
SMILESCOc1cc2nn([C@@H]3CC[C@@H](N(C)C(C)=O)C[C@H]3C)cc2cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C25H29N7O3/c1-15-10-18(30(3)16(2)33)7-8-21(15)31-14-17-11-19(22(35-4)12-20(17)29-31)25(34)28-24-13-26-23-6-5-9-27-32(23)24/h5-6,9,11-15,18,21H,7-8,10H2,1-4H3,(H,28,34)/t15-,18-,21-/m1/s1
InChIKeyMCDSDDUAJDOMFE-FQELHTAISA-N
MW475.55 g/mol
LogP3.55
Rot. Bonds5

About 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (PubChem CID 169092245) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
PubChem CID169092245
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
SMILESCOc1cc2nn([C@@H]3CC[C@@H](N(C)C(C)=O)C[C@H]3C)cc2cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C25H29N7O3/c1-15-10-18(30(3)16(2)33)7-8-21(15)31-14-17-11-19(22(35-4)12-20(17)29-31)25(34)28-24-13-26-23-6-5-9-27-32(23)24/h5-6,9,11-15,18,21H,7-8,10H2,1-4H3,(H,28,34)/t15-,18-,21-/m1/s1
InChIKeyMCDSDDUAJDOMFE-FQELHTAISA-N
XLogP3.55
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The IUPAC name of 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (CID 169092245) is 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.
What is the SMILES notation for 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The canonical SMILES for 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is COc1cc2nn([C@@H]3CC[C@@H](N(C)C(C)=O)C[C@H]3C)cc2cc1C(=O)Nc1cnc2cccnn12.
What is the InChIKey of 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The InChIKey is MCDSDDUAJDOMFE-FQELHTAISA-N. The full InChI is InChI=1S/C25H29N7O3/c1-15-10-18(30(3)16(2)33)7-8-21(15)31-14-17-11-19(22(35-4)12-20(17)29-31)25(34)28-24-13-26-23-6-5-9-27-32(23)24/h5-6,9,11-15,18,21H,7-8,10H2,1-4H3,(H,28,34)/t15-,18-,21-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is sourced from PubChem (CID 169092245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).