(4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C25H20F3N5O5S — CID 170390618

IUPAC(4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESO=C(NCc1cc2nc(-n3cc(F)c(OC4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
InChIInChI=1S/C25H20F3N5O5S/c26-17-7-14(8-20-23(17)37-6-5-21(28)39(20,35)36)24(34)30-11-15-9-19-13(10-29-15)1-4-22(31-19)33-12-18(27)25(32-33)38-16-2-3-16/h1,4,7-10,12,16,21H,2-3,5-6,11H2,(H,30,34)/t21-/m1/s1
InChIKeyZMMFMWNDEIFDDP-OAQYLSRUSA-N
MW559.53 g/mol
LogP3.42
Rot. Bonds6

About (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170390618) has the molecular formula C25H20F3N5O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170390618
Molecular FormulaC25H20F3N5O5S
Molecular Weight559.53 g/mol
Exact Mass559.11
IUPAC Name(4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESO=C(NCc1cc2nc(-n3cc(F)c(OC4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2
InChIInChI=1S/C25H20F3N5O5S/c26-17-7-14(8-20-23(17)37-6-5-21(28)39(20,35)36)24(34)30-11-15-9-19-13(10-29-15)1-4-22(31-19)33-12-18(27)25(32-33)38-16-2-3-16/h1,4,7-10,12,16,21H,2-3,5-6,11H2,(H,30,34)/t21-/m1/s1
InChIKeyZMMFMWNDEIFDDP-OAQYLSRUSA-N
XLogP3.42
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

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Related Compounds

(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170333888
(2S,4S)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334032
(4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334139
N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334141
(2R)-N-[[2-[3-(difluoromethoxy)-4-fluoropyrazol-1-yl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170334177
(4R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337714
(2R,4R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337743
4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170387618
(4R)-N-[[2-(5-ethoxy-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388032
(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6lambda6-benzoxathiocine-8-carboxamide
CID 170388033
(4R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388140
(4R)-N-[[2-(5-cyclopropyloxy-6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388143

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170390618) is (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(-n3cc(F)c(OC4CC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)CCO2.
What is the InChIKey of (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is ZMMFMWNDEIFDDP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20F3N5O5S/c26-17-7-14(8-20-23(17)37-6-5-21(28)39(20,35)36)24(34)30-11-15-9-19-13(10-29-15)1-4-22(31-19)33-12-18(27)25(32-33)38-16-2-3-16/h1,4,7-10,12,16,21H,2-3,5-6,11H2,(H,30,34)/t21-/m1/s1.
What are the key properties of (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
(4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 559.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[2-(3-cyclopropyloxy-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170390618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).