5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C25H21F3N6O3 — CID 162772349

IUPAC5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCn1nc(C(F)(F)F)cc1-c1cnc([C@H]2COc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)[nH]1
InChIInChI=1S/C25H21F3N6O3/c1-34-18(10-21(33-34)25(26,27)28)17-11-30-23(31-17)14-8-13-9-15(2-4-19(13)36-12-14)37-20-6-7-29-24-16(20)3-5-22(35)32-24/h2,4,6-7,9-11,14H,3,5,8,12H2,1H3,(H,30,31)(H,29,32,35)/t14-/m1/s1
InChIKeyNUKBNYFTISAJJT-CQSZACIVSA-N
MW510.48 g/mol
LogP4.62
Rot. Bonds4

About 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 162772349) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID162772349
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC Name5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCn1nc(C(F)(F)F)cc1-c1cnc([C@H]2COc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)[nH]1
InChIInChI=1S/C25H21F3N6O3/c1-34-18(10-21(33-34)25(26,27)28)17-11-30-23(31-17)14-8-13-9-15(2-4-19(13)36-12-14)37-20-6-7-29-24-16(20)3-5-22(35)32-24/h2,4,6-7,9-11,14H,3,5,8,12H2,1H3,(H,30,31)(H,29,32,35)/t14-/m1/s1
InChIKeyNUKBNYFTISAJJT-CQSZACIVSA-N
XLogP4.62
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 162772349) is 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cn1nc(C(F)(F)F)cc1-c1cnc([C@H]2COc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)[nH]1.
What is the InChIKey of 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is NUKBNYFTISAJJT-CQSZACIVSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-34-18(10-21(33-34)25(26,27)28)17-11-30-23(31-17)14-8-13-9-15(2-4-19(13)36-12-14)37-20-6-7-29-24-16(20)3-5-22(35)32-24/h2,4,6-7,9-11,14H,3,5,8,12H2,1H3,(H,30,31)(H,29,32,35)/t14-/m1/s1.
What are the key properties of 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 510.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 162772349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).