(3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide

C34H35ClF5N5O5 — CID 118637201

About (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide

(3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide (PubChem CID 118637201) has the molecular formula C34H35ClF5N5O5 and a molecular weight of 724.13 g/mol. Its IUPAC name is (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide
• PubChem CID: 118637201
• Molecular Formula: C34H35ClF5N5O5
• Molecular Weight: 724.13 g/mol
• Exact Mass: 723.22
• IUPAC Name: (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide
• SMILES: CC(C)[C@H]1C(O)=C(C(=O)Nc2ccc(Cl)cc2-c2ccc(C(F)(F)F)nc2)C(=O)N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)N1C
• InChI: InChI=1S/C34H35ClF5N5O5/c1-19(2)30-31(46)27(32(47)42-24-7-6-22(35)16-23(24)20-5-9-26(41-17-20)34(38,39)40)33(48)45(43(30)3)18-21-4-8-25(29(37)28(21)36)50-15-12-44-10-13-49-14-11-44/h4-9,16-17,19,30,46H,10-15,18H2,1-3H3,(H,42,47)/t30-/m0/s1
• InChIKey: AOAJZWJNNNIORS-PMERELPUSA-N
• XLogP: 6.07
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.13
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide?

The IUPAC name of (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide (CID 118637201) is (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide.

What is the SMILES notation for (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide?

The canonical SMILES for (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide is CC(C)[C@H]1C(O)=C(C(=O)Nc2ccc(Cl)cc2-c2ccc(C(F)(F)F)nc2)C(=O)N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)N1C.

What is the InChIKey of (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide?

The InChIKey is AOAJZWJNNNIORS-PMERELPUSA-N. The full InChI is InChI=1S/C34H35ClF5N5O5/c1-19(2)30-31(46)27(32(47)42-24-7-6-22(35)16-23(24)20-5-9-26(41-17-20)34(38,39)40)33(48)45(43(30)3)18-21-4-8-25(29(37)28(21)36)50-15-12-44-10-13-49-14-11-44/h4-9,16-17,19,30,46H,10-15,18H2,1-3H3,(H,42,47)/t30-/m0/s1.

What are the key properties of (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide?

(3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide has a molecular weight of 724.13 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide is sourced from PubChem (CID 118637201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).