(5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide

About (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide

(5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide (PubChem CID 177158032) has the molecular formula C24H27F3N5O2+ and a molecular weight of 474.51 g/mol. Its IUPAC name is (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide.

Molecular Properties

Compound Name	(5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide
PubChem CID	177158032
Molecular Formula	C24H27F3N5O2+
Molecular Weight	474.51 g/mol
Exact Mass	474.21
IUPAC Name	(5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide
SMILES	C[C@@H](NC(=O)c1cc(N2CCOCC2)n[n+]2c1=N[C@@H]1CCCCC=21)c1cccc(C(F)F)c1F
InChI	InChI=1S/C24H26F3N5O2/c1-14(15-5-4-6-16(21(15)25)22(26)27)28-24(33)17-13-20(31-9-11-34-12-10-31)30-32-19-8-3-2-7-18(19)29-23(17)32/h4-6,13-14,18,22H,2-3,7-12H2,1H3/p+1/t14-,18-/m1/s1
InChIKey	QBPRYSUXQNTMCV-RDTXWAMCSA-O
XLogP	2.73
TPSA	72.72 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide?

The IUPAC name of (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide (CID 177158032) is (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide.

What is the SMILES notation for (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide?

The canonical SMILES for (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide is C[C@@H](NC(=O)c1cc(N2CCOCC2)n[n+]2c1=N[C@@H]1CCCCC=21)c1cccc(C(F)F)c1F.

What is the InChIKey of (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide?

The InChIKey is QBPRYSUXQNTMCV-RDTXWAMCSA-O. The full InChI is InChI=1S/C24H26F3N5O2/c1-14(15-5-4-6-16(21(15)25)22(26)27)28-24(33)17-13-20(31-9-11-34-12-10-31)30-32-19-8-3-2-7-18(19)29-23(17)32/h4-6,13-14,18,22H,2-3,7-12H2,1H3/p+1/t14-,18-/m1/s1.

What are the key properties of (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide?

(5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide has a molecular weight of 474.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide is sourced from PubChem (CID 177158032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).