1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide

C25H22ClF6N5O4S — CID 143230251

About 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide

1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 143230251) has the molecular formula C25H22ClF6N5O4S and a molecular weight of 637.99 g/mol. Its IUPAC name is 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide
• PubChem CID: 143230251
• Molecular Formula: C25H22ClF6N5O4S
• Molecular Weight: 637.99 g/mol
• Exact Mass: 637.10
• IUPAC Name: 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide
• SMILES: Cc1nc(CN2N=C(C(F)(F)F)C#CC2C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)N[C@@H](C)CS(C)(=O)=O
• InChI: InChI=1S/C25H22ClF6N5O4S/c1-13(12-42(3,40)41)33-23(39)21-16(5-4-6-17(21)26)22(38)35-18-8-7-15(34-14(18)2)11-37-20(25(30,31)32)10-9-19(36-37)24(27,28)29/h4-8,13,20H,11-12H2,1-3H3,(H,33,39)(H,35,38)/t13-,20?/m0/s1
• InChIKey: JMFIFVXGUNQMCQ-SZQRVLIRSA-N
• XLogP: 4.13
• TPSA: 120.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.99
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide (CID 143230251) is 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide is Cc1nc(CN2N=C(C(F)(F)F)C#CC2C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)N[C@@H](C)CS(C)(=O)=O.

What is the InChIKey of 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide?

The InChIKey is JMFIFVXGUNQMCQ-SZQRVLIRSA-N. The full InChI is InChI=1S/C25H22ClF6N5O4S/c1-13(12-42(3,40)41)33-23(39)21-16(5-4-6-17(21)26)22(38)35-18-8-7-15(34-14(18)2)11-37-20(25(30,31)32)10-9-19(36-37)24(27,28)29/h4-8,13,20H,11-12H2,1-3H3,(H,33,39)(H,35,38)/t13-,20?/m0/s1.

What are the key properties of 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide?

1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 637.99 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-[[3,6-bis(trifluoromethyl)-4,5-didehydro-3H-pyridazin-2-yl]methyl]-2-methyl-3-pyridinyl]-3-chloro-2-N-[(2S)-1-methylsulfonylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 143230251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).