(3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide

C29H27ClF4N4O3 — CID 162543737

IUPAC(3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide
SMILESCC(C)[C@@H]1C(O)=C(C(=O)Nc2ccc(Cl)cc2-c2ccc(C(C)(F)F)nc2)C(=O)N(Cc2cccc(F)c2F)N1C
InChIInChI=1S/C29H27ClF4N4O3/c1-15(2)25-26(39)23(28(41)38(37(25)4)14-17-6-5-7-20(31)24(17)32)27(40)36-21-10-9-18(30)12-19(21)16-8-11-22(35-13-16)29(3,33)34/h5-13,15,25,39H,14H2,1-4H3,(H,36,40)/t25-/m1/s1
InChIKeyDKGFJRVYOQNVJR-RUZDIDTESA-N
MW591.01 g/mol
LogP6.46
Rot. Bonds7

About (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide

(3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide (PubChem CID 162543737) has the molecular formula C29H27ClF4N4O3 and a molecular weight of 591.01 g/mol. Its IUPAC name is (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide
PubChem CID162543737
Molecular FormulaC29H27ClF4N4O3
Molecular Weight591.01 g/mol
Exact Mass590.17
IUPAC Name(3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide
SMILESCC(C)[C@@H]1C(O)=C(C(=O)Nc2ccc(Cl)cc2-c2ccc(C(C)(F)F)nc2)C(=O)N(Cc2cccc(F)c2F)N1C
InChIInChI=1S/C29H27ClF4N4O3/c1-15(2)25-26(39)23(28(41)38(37(25)4)14-17-6-5-7-20(31)24(17)32)27(40)36-21-10-9-18(30)12-19(21)16-8-11-22(35-13-16)29(3,33)34/h5-13,15,25,39H,14H2,1-4H3,(H,36,40)/t25-/m1/s1
InChIKeyDKGFJRVYOQNVJR-RUZDIDTESA-N
XLogP6.46
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.01
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide?
The IUPAC name of (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide (CID 162543737) is (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide.
What is the SMILES notation for (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide?
The canonical SMILES for (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)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(C)(F)F)nc2)C(=O)N(Cc2cccc(F)c2F)N1C.
What is the InChIKey of (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide?
The InChIKey is DKGFJRVYOQNVJR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27ClF4N4O3/c1-15(2)25-26(39)23(28(41)38(37(25)4)14-17-6-5-7-20(31)24(17)32)27(40)36-21-10-9-18(30)12-19(21)16-8-11-22(35-13-16)29(3,33)34/h5-13,15,25,39H,14H2,1-4H3,(H,36,40)/t25-/m1/s1.
What are the key properties of (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide?
(3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide has a molecular weight of 591.01 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-chloro-2-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-3-propan-2-yl-3H-pyridazine-5-carboxamide is sourced from PubChem (CID 162543737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).