2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C23H24F3N5O3 — CID 171480415

IUPAC2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCCO[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)CC[C@H]1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N5O3/c1-3-33-20-14-30(9-7-19(20)34-16-6-4-5-15(11-16)23(24,25)26)17-12-21(32)29(2)18-13-31(10-8-27)28-22(17)18/h4-6,11-13,19-20H,3,7,9-10,14H2,1-2H3/t19-,20-/m1/s1
InChIKeyIPESFXRKUGPKTB-WOJBJXKFSA-N
MW475.47 g/mol
LogP3.34
Rot. Bonds6

About 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480415) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480415
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCCO[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)CC[C@H]1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N5O3/c1-3-33-20-14-30(9-7-19(20)34-16-6-4-5-15(11-16)23(24,25)26)17-12-21(32)29(2)18-13-31(10-8-27)28-22(17)18/h4-6,11-13,19-20H,3,7,9-10,14H2,1-2H3/t19-,20-/m1/s1
InChIKeyIPESFXRKUGPKTB-WOJBJXKFSA-N
XLogP3.34
TPSA85.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527494
4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 159158045
8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904280
4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 159620830
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 171480154
2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172637020
5-methyl-8-[(4S)-3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904334
CID 156802014
CID 156802014
5-methyl-8-[3-methyl-4-(4-methylphenoxy)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904266
6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 159383917
4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 160617380
2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636949

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480415) is 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CCO[C@@H]1CN(c2cc(=O)n(C)c3cn(CC#N)nc23)CC[C@H]1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is IPESFXRKUGPKTB-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-3-33-20-14-30(9-7-19(20)34-16-6-4-5-15(11-16)23(24,25)26)17-12-21(32)29(2)18-13-31(10-8-27)28-22(17)18/h4-6,11-13,19-20H,3,7,9-10,14H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 475.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).