8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C31H33FN8O2 — CID 154605314

IUPAC8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIInChI=1S/C31H33FN8O2/c1-37(19-21-6-3-2-4-7-21)27-17-25(36-40-28(18-34-30(27)40)31(41)35-26-16-24(26)32)23-20-39(29-22(23)8-5-9-33-29)11-10-38-12-14-42-15-13-38/h2-9,17-18,20,24,26H,10-16,19H2,1H3,(H,35,41)/t24-,26+/m0/s1
InChIKeyCOGMXYJLTGYQJP-AZGAKELHSA-N
MW568.66 g/mol
LogP3.55
Rot. Bonds9

About 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 154605314) has the molecular formula C31H33FN8O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID154605314
Molecular FormulaC31H33FN8O2
Molecular Weight568.66 g/mol
Exact Mass568.27
IUPAC Name8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIInChI=1S/C31H33FN8O2/c1-37(19-21-6-3-2-4-7-21)27-17-25(36-40-28(18-34-30(27)40)31(41)35-26-16-24(26)32)23-20-39(29-22(23)8-5-9-33-29)11-10-38-12-14-42-15-13-38/h2-9,17-18,20,24,26H,10-16,19H2,1H3,(H,35,41)/t24-,26+/m0/s1
InChIKeyCOGMXYJLTGYQJP-AZGAKELHSA-N
XLogP3.55
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 154605314) is 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CN(Cc1ccccc1)c1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.
What is the InChIKey of 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is COGMXYJLTGYQJP-AZGAKELHSA-N. The full InChI is InChI=1S/C31H33FN8O2/c1-37(19-21-6-3-2-4-7-21)27-17-25(36-40-28(18-34-30(27)40)31(41)35-26-16-24(26)32)23-20-39(29-22(23)8-5-9-33-29)11-10-38-12-14-42-15-13-38/h2-9,17-18,20,24,26H,10-16,19H2,1H3,(H,35,41)/t24-,26+/m0/s1.
What are the key properties of 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-N-[(1R,2S)-2-fluorocyclopropyl]-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 154605314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).