(3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide

C28H25ClF5N5O3 — CID 118637146

About (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide

(3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide (PubChem CID 118637146) has the molecular formula C28H25ClF5N5O3 and a molecular weight of 609.98 g/mol. Its IUPAC name is (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide
• PubChem CID: 118637146
• Molecular Formula: C28H25ClF5N5O3
• Molecular Weight: 609.98 g/mol
• Exact Mass: 609.16
• IUPAC Name: (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide
• SMILES: CN1[C@@H](C(C)(C)C)C(O)=C(C(=O)Nc2ccc(Cl)cc2-c2cc(C(F)(F)F)ncn2)C(=O)N1Cc1cccc(F)c1F
• InChI: InChI=1S/C28H25ClF5N5O3/c1-27(2,3)24-23(40)21(26(42)39(38(24)4)12-14-6-5-7-17(30)22(14)31)25(41)37-18-9-8-15(29)10-16(18)19-11-20(28(32,33)34)36-13-35-19/h5-11,13,24,40H,12H2,1-4H3,(H,37,41)/t24-/m1/s1
• InChIKey: CMQZAXZRYVRCEW-XMMPIXPASA-N
• XLogP: 6.15
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.98
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide?

The IUPAC name of (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide (CID 118637146) is (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide.

What is the SMILES notation for (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide?

The canonical SMILES for (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide is CN1[C@@H](C(C)(C)C)C(O)=C(C(=O)Nc2ccc(Cl)cc2-c2cc(C(F)(F)F)ncn2)C(=O)N1Cc1cccc(F)c1F.

What is the InChIKey of (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide?

The InChIKey is CMQZAXZRYVRCEW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25ClF5N5O3/c1-27(2,3)24-23(40)21(26(42)39(38(24)4)12-14-6-5-7-17(30)22(14)31)25(41)37-18-9-8-15(29)10-16(18)19-11-20(28(32,33)34)36-13-35-19/h5-11,13,24,40H,12H2,1-4H3,(H,37,41)/t24-/m1/s1.

What are the key properties of (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide?

(3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide has a molecular weight of 609.98 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-tert-butyl-N-[4-chloro-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3H-pyridazine-5-carboxamide is sourced from PubChem (CID 118637146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).