8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one

C20H18F3N3O3 — CID 170312582

IUPAC8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one
SMILESCn1ccc2c(-c3ccc(C(F)(F)F)cc3)cnc(N[C@H]3COC[C@@H]3O)c2c1=O
InChIInChI=1S/C20H18F3N3O3/c1-26-7-6-13-14(11-2-4-12(5-3-11)20(21,22)23)8-24-18(17(13)19(26)28)25-15-9-29-10-16(15)27/h2-8,15-16,27H,9-10H2,1H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyHQHDDLYQIGUGCC-HOTGVXAUSA-N
MW405.38 g/mol
LogP2.79
Rot. Bonds3

About 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one

8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one (PubChem CID 170312582) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one
PubChem CID170312582
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one
SMILESCn1ccc2c(-c3ccc(C(F)(F)F)cc3)cnc(N[C@H]3COC[C@@H]3O)c2c1=O
InChIInChI=1S/C20H18F3N3O3/c1-26-7-6-13-14(11-2-4-12(5-3-11)20(21,22)23)8-24-18(17(13)19(26)28)25-15-9-29-10-16(15)27/h2-8,15-16,27H,9-10H2,1H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyHQHDDLYQIGUGCC-HOTGVXAUSA-N
XLogP2.79
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-8-[[(3S)-pyrrolidin-3-yl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2,7-naphthyridin-1-one
CID 170320260
3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 169259193
tert-butyl (3S)-3-[[6-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]pyrrolidine-1-carboxylate
CID 169259457
(3S,4R)-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidin-3-ol
CID 169259312
4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 117127653
methyl 3-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 44818303
5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one
CID 170313446
tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
CID 175958366
3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one
CID 170312942
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-4-(trifluoromethyl)benzamide
CID 110730365
[(3R,4S)-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-3-yl]methanol;hydrochloride
CID 170311396
6-N-[(3R,4S)-4-aminooxolan-3-yl]-1-methyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414387

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one?
The IUPAC name of 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one (CID 170312582) is 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one is Cn1ccc2c(-c3ccc(C(F)(F)F)cc3)cnc(N[C@H]3COC[C@@H]3O)c2c1=O.
What is the InChIKey of 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one?
The InChIKey is HQHDDLYQIGUGCC-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-26-7-6-13-14(11-2-4-12(5-3-11)20(21,22)23)8-24-18(17(13)19(26)28)25-15-9-29-10-16(15)27/h2-8,15-16,27H,9-10H2,1H3,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one?
8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one has a molecular weight of 405.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one is sourced from PubChem (CID 170312582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).