ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C32H34F3N5O4 — CID 170414848

IUPACethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C3CCOCC3)n(C)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C32H34F3N5O4/c1-3-43-30(41)24-7-8-25(38-29(24)32(33,34)35)27-23-6-5-22(19-26(23)39(2)28(27)20-11-17-42-18-12-20)44-21-9-15-40(16-10-21)31-36-13-4-14-37-31/h4-8,13-14,19-21H,3,9-12,15-18H2,1-2H3
InChIKeyKSAVVHLWKHYOPO-UHFFFAOYSA-N
MW609.65 g/mol
LogP6.17
Rot. Bonds7

About ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 170414848) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID170414848
Molecular FormulaC32H34F3N5O4
Molecular Weight609.65 g/mol
Exact Mass609.26
IUPAC Nameethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C3CCOCC3)n(C)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C32H34F3N5O4/c1-3-43-30(41)24-7-8-25(38-29(24)32(33,34)35)27-23-6-5-22(19-26(23)39(2)28(27)20-11-17-42-18-12-20)44-21-9-15-40(16-10-21)31-36-13-4-14-37-31/h4-8,13-14,19-21H,3,9-12,15-18H2,1-2H3
InChIKeyKSAVVHLWKHYOPO-UHFFFAOYSA-N
XLogP6.17
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid
CID 170419951
2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid
CID 170415442
6-[[6-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419847
ethyl 2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate
CID 99617166
ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59240545
3-iodo-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2H-indazole
CID 170414778
6-[[6-[1-cyclopropyl-6-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419992
6-[[6-[6-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)indol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419945
ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 129078747
ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
CID 117445953
2-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]pyrimidine
CID 24732880

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 170414848) is ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2c(C3CCOCC3)n(C)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KSAVVHLWKHYOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O4/c1-3-43-30(41)24-7-8-25(38-29(24)32(33,34)35)27-23-6-5-22(19-26(23)39(2)28(27)20-11-17-42-18-12-20)44-21-9-15-40(16-10-21)31-36-13-4-14-37-31/h4-8,13-14,19-21H,3,9-12,15-18H2,1-2H3.
What are the key properties of ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 609.65 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-methyl-2-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 170414848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).