N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide

C25H24F2N6O3S — CID 169147557

IUPACN-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
SMILES[H]/N=S(\N1CC(F)(F)C1)C1(COc2nccc3cc(C(=O)NCc4ccc(C#N)cc4)c(=O)n(C)c23)CC1
InChIInChI=1S/C25H24F2N6O3S/c1-32-20-18(10-19(23(32)35)21(34)31-12-17-4-2-16(11-28)3-5-17)6-9-30-22(20)36-15-24(7-8-24)37(29)33-13-25(26,27)14-33/h2-6,9-10,29H,7-8,12-15H2,1H3,(H,31,34)
InChIKeyUMUDDJGJVUUDMH-UHFFFAOYSA-N
MW526.57 g/mol
LogP2.89
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide

N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide (PubChem CID 169147557) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
PubChem CID169147557
Molecular FormulaC25H24F2N6O3S
Molecular Weight526.57 g/mol
Exact Mass526.16
IUPAC NameN-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
SMILES[H]/N=S(\N1CC(F)(F)C1)C1(COc2nccc3cc(C(=O)NCc4ccc(C#N)cc4)c(=O)n(C)c23)CC1
InChIInChI=1S/C25H24F2N6O3S/c1-32-20-18(10-19(23(32)35)21(34)31-12-17-4-2-16(11-28)3-5-17)6-9-30-22(20)36-15-24(7-8-24)37(29)33-13-25(26,27)14-33/h2-6,9-10,29H,7-8,12-15H2,1H3,(H,31,34)
InChIKeyUMUDDJGJVUUDMH-UHFFFAOYSA-N
XLogP2.89
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide (CID 169147557) is N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide is [H]/N=S(\N1CC(F)(F)C1)C1(COc2nccc3cc(C(=O)NCc4ccc(C#N)cc4)c(=O)n(C)c23)CC1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?
The InChIKey is UMUDDJGJVUUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-32-20-18(10-19(23(32)35)21(34)31-12-17-4-2-16(11-28)3-5-17)6-9-30-22(20)36-15-24(7-8-24)37(29)33-13-25(26,27)14-33/h2-6,9-10,29H,7-8,12-15H2,1H3,(H,31,34).
What are the key properties of N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide?
N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-8-[[1-[(3,3-difluoroazetidin-1-yl)sulfinimidoyl]cyclopropyl]methoxy]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 169147557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).