N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine

C22H20ClF3N4O — CID 118242006

IUPACN-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine
SMILESCC1OC(N)=C[C@@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)[C@@H]1C
InChIInChI=1S/C22H20ClF3N4O/c1-11-12(2)31-18(27)8-22(11,10-24)16-6-15(7-17(25)19(16)26)30-21-20-13(3-4-28-21)5-14(23)9-29-20/h3-9,11-12H,10,27H2,1-2H3,(H,28,30)/t11-,12?,22+/m1/s1
InChIKeyRYFHSDPGEHFAEY-HFXDMHSLSA-N
MW448.88 g/mol
LogP5.37
Rot. Bonds4

About N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine

N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine (PubChem CID 118242006) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine.

Molecular Properties

Compound NameN-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine
PubChem CID118242006
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC NameN-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine
SMILESCC1OC(N)=C[C@@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)[C@@H]1C
InChIInChI=1S/C22H20ClF3N4O/c1-11-12(2)31-18(27)8-22(11,10-24)16-6-15(7-17(25)19(16)26)30-21-20-13(3-4-28-21)5-14(23)9-29-20/h3-9,11-12H,10,27H2,1-2H3,(H,28,30)/t11-,12?,22+/m1/s1
InChIKeyRYFHSDPGEHFAEY-HFXDMHSLSA-N
XLogP5.37
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine with MolForge

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Related Compounds

(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435030
8-[3-[(4S,5S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118884794
8-[3-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 123712238
(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90308662
5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine
CID 123927790
8-[3-[(4S,6R)-2-amino-6-(hydroxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 130435134
(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568286
(1S,5S,6S)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90391030
(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435261
8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118568246
(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865893
(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435135

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine?
The IUPAC name of N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine (CID 118242006) is N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine.
What is the SMILES notation for N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine?
The canonical SMILES for N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine is CC1OC(N)=C[C@@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)[C@@H]1C.
What is the InChIKey of N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine?
The InChIKey is RYFHSDPGEHFAEY-HFXDMHSLSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c1-11-12(2)31-18(27)8-22(11,10-24)16-6-15(7-17(25)19(16)26)30-21-20-13(3-4-28-21)5-14(23)9-29-20/h3-9,11-12H,10,27H2,1-2H3,(H,28,30)/t11-,12?,22+/m1/s1.
What are the key properties of N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine?
N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine has a molecular weight of 448.88 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine is sourced from PubChem (CID 118242006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).