2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C21H17F3N6O3 — CID 175853389

IUPAC2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc(-c2nc(-c3ccc(C(F)(F)F)cn3)cc3c(=O)[nH]c([C@H]4COC[C@@H]4O)nc23)cn1
InChIInChI=1S/C21H17F3N6O3/c1-30-7-10(5-26-30)17-18-12(20(32)29-19(28-18)13-8-33-9-16(13)31)4-15(27-17)14-3-2-11(6-25-14)21(22,23)24/h2-7,13,16,31H,8-9H2,1H3,(H,28,29,32)/t13-,16-/m0/s1
InChIKeyGMKPNQWVXVIDCI-BBRMVZONSA-N
MW458.40 g/mol
LogP2.27
Rot. Bonds3

About 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 175853389) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID175853389
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cc(-c2nc(-c3ccc(C(F)(F)F)cn3)cc3c(=O)[nH]c([C@H]4COC[C@@H]4O)nc23)cn1
InChIInChI=1S/C21H17F3N6O3/c1-30-7-10(5-26-30)17-18-12(20(32)29-19(28-18)13-8-33-9-16(13)31)4-15(27-17)14-3-2-11(6-25-14)21(22,23)24/h2-7,13,16,31H,8-9H2,1H3,(H,28,29,32)/t13-,16-/m0/s1
InChIKeyGMKPNQWVXVIDCI-BBRMVZONSA-N
XLogP2.27
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
CID 170215033
3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 156891904
3-[(3R,4S)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)pyrido[3,4-d]pyrimidin-4-one
CID 170215048
3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one
CID 169054284
6-chloro-3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 169054287
8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 170215002
N-ethyl-N-(4-hydroxyoxolan-3-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 156608790
3-[(3S,4R)-4-hydroxyoxolan-3-yl]-6-(5-methyl-2-pyridinyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one
CID 170215027
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenol
CID 172879520
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)aniline
CID 167459732
2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 175827717
6-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
CID 168510073

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 175853389) is 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one is Cn1cc(-c2nc(-c3ccc(C(F)(F)F)cn3)cc3c(=O)[nH]c([C@H]4COC[C@@H]4O)nc23)cn1.
What is the InChIKey of 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GMKPNQWVXVIDCI-BBRMVZONSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-30-7-10(5-26-30)17-18-12(20(32)29-19(28-18)13-8-33-9-16(13)31)4-15(27-17)14-3-2-11(6-25-14)21(22,23)24/h2-7,13,16,31H,8-9H2,1H3,(H,28,29,32)/t13-,16-/m0/s1.
What are the key properties of 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 458.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175853389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).