N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen

C29H38F3N5O5S — CID 176972679

IUPACN-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen
SMILESCCOc1cc(-c2ccc(F)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNCS(C)(C)OC)cn(C)c2=O)n1.[H][H].[H][H]
InChIInChI=1S/C29H34F3N5O5S.2H2/c1-6-42-25-11-19(21-8-7-20(30)12-22(21)28(40)37-15-29(31,32)16-37)10-24(34-25)35-26(38)23-9-18(14-36(2)27(23)39)13-33-17-43(4,5)41-3;;/h7-12,14,33H,6,13,15-17H2,1-5H3,(H,34,35,38);2*1H
InChIKeyROCPXFWHBXUMHL-UHFFFAOYSA-N
MW625.71 g/mol
LogP4.49
Rot. Bonds11

About N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen

N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen (PubChem CID 176972679) has the molecular formula C29H38F3N5O5S and a molecular weight of 625.71 g/mol. Its IUPAC name is N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen
PubChem CID176972679
Molecular FormulaC29H38F3N5O5S
Molecular Weight625.71 g/mol
Exact Mass625.25
IUPAC NameN-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen
SMILESCCOc1cc(-c2ccc(F)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNCS(C)(C)OC)cn(C)c2=O)n1.[H][H].[H][H]
InChIInChI=1S/C29H34F3N5O5S.2H2/c1-6-42-25-11-19(21-8-7-20(30)12-22(21)28(40)37-15-29(31,32)16-37)10-24(34-25)35-26(38)23-9-18(14-36(2)27(23)39)13-33-17-43(4,5)41-3;;/h7-12,14,33H,6,13,15-17H2,1-5H3,(H,34,35,38);2*1H
InChIKeyROCPXFWHBXUMHL-UHFFFAOYSA-N
XLogP4.49
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.71
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen 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 N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen (CID 176972679) is N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen is CCOc1cc(-c2ccc(F)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNCS(C)(C)OC)cn(C)c2=O)n1.[H][H].[H][H].
What is the InChIKey of N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen?
The InChIKey is ROCPXFWHBXUMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5S.2H2/c1-6-42-25-11-19(21-8-7-20(30)12-22(21)28(40)37-15-29(31,32)16-37)10-24(34-25)35-26(38)23-9-18(14-36(2)27(23)39)13-33-17-43(4,5)41-3;;/h7-12,14,33H,6,13,15-17H2,1-5H3,(H,34,35,38);2*1H.
What are the key properties of N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen?
N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen has a molecular weight of 625.71 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-6-ethoxy-2-pyridinyl]-5-[[[methoxy(dimethyl)-λ4-sulfanyl]methylamino]methyl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 176972679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).