tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one

C61H43F14N13O5 — CID 161016778

IUPACtert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)OC(=O)c1c(F)cncc1C(F)(F)F.FC(F)(F)c1cncc2nc(-c3ccnc4[nH]c5ccccc5c34)nc(N3CCCCC3)c12.O=C(O)c1c(F)cncc1C(F)(F)F.O=c1[nH]c(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C(F)(F)F)c12
InChIInChI=1S/C24H19F3N6.C19H10F3N5O.C11H11F4NO2.C7H3F4NO2/c25-24(26,27)16-12-28-13-18-20(16)23(33-10-4-1-5-11-33)32-21(31-18)15-8-9-29-22-19(15)14-6-2-3-7-17(14)30-22;20-19(21,22)11-7-23-8-13-15(11)18(28)27-16(26-13)10-5-6-24-17-14(10)9-3-1-2-4-12(9)25-17;1-10(2,3)18-9(17)8-6(11(13,14)15)4-16-5-7(8)12;8-4-2-12-1-3(7(9,10)11)5(4)6(13)14/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,29,30);1-8H,(H,24,25)(H,26,27,28);4-5H,1-3H3;1-2H,(H,13,14)
InChIKeyTXVCSDGJFDHXEW-UHFFFAOYSA-N
MW1304.07 g/mol
LogP14.90
Rot. Bonds5

About tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one

tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 161016778) has the molecular formula C61H43F14N13O5 and a molecular weight of 1304.07 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Nametert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID161016778
Molecular FormulaC61H43F14N13O5
Molecular Weight1304.07 g/mol
Exact Mass1303.33
IUPAC Nametert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)OC(=O)c1c(F)cncc1C(F)(F)F.FC(F)(F)c1cncc2nc(-c3ccnc4[nH]c5ccccc5c34)nc(N3CCCCC3)c12.O=C(O)c1c(F)cncc1C(F)(F)F.O=c1[nH]c(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C(F)(F)F)c12
InChIInChI=1S/C24H19F3N6.C19H10F3N5O.C11H11F4NO2.C7H3F4NO2/c25-24(26,27)16-12-28-13-18-20(16)23(33-10-4-1-5-11-33)32-21(31-18)15-8-9-29-22-19(15)14-6-2-3-7-17(14)30-22;20-19(21,22)11-7-23-8-13-15(11)18(28)27-16(26-13)10-5-6-24-17-14(10)9-3-1-2-4-12(9)25-17;1-10(2,3)18-9(17)8-6(11(13,14)15)4-16-5-7(8)12;8-4-2-12-1-3(7(9,10)11)5(4)6(13)14/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,29,30);1-8H,(H,24,25)(H,26,27,28);4-5H,1-3H3;1-2H,(H,13,14)
InChIKeyTXVCSDGJFDHXEW-UHFFFAOYSA-N
XLogP14.90
TPSA247.29 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.07
LogP ≤ 514.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 67309577
6-(3-fluoropyridin-4-yl)-5-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine;methyl 4-[6-(3-fluoropyridin-4-yl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl]benzoate
CID 157900621
tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane
CID 159549401
7-(2-ethylanilino)-2-pyridin-3-yl-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-pyridin-4-yl-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 159724715
ethyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylate;4-[7-(methylaminomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 162171443
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-7-carboxylic acid;2-(piperidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 140314099
CID 157199965
CID 157199965
4-anilino-6-(ethylcarbamoylamino)-N-(3-methylimidazo[4,5-b]pyridin-6-yl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-(2-methyl-4-pyridinyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-(5-methyl-3-pyridinyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-quinolin-3-ylpyridine-3-carboxamide;methyl 5-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]pyridine-3-carboxylate
CID 157388687
Methyl 4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-12-carboxylate;2-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)propan-2-ol
CID 158063204
tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 158745474
2-(2-fluoro-5-methylphenyl)-N-(2-methyl-4-pyridinyl)pteridin-4-amine;2-(2-fluoro-5-methylphenyl)-N-(2-phenylethyl)-N-pyridin-4-ylpteridin-4-amine;4-[[2-(2-fluoro-5-methylphenyl)pteridin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide;4-[[2-(2-fluoro-5-methylphenyl)pteridin-4-yl]amino]pyridine-3-carboxylic acid;methyl 4-[[2-(2-fluoro-5-methylphenyl)pteridin-4-yl]amino]pyridine-3-carboxylate
CID 159553262
Lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide
CID 159657592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 161016778) is tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one is CC(C)(C)OC(=O)c1c(F)cncc1C(F)(F)F.FC(F)(F)c1cncc2nc(-c3ccnc4[nH]c5ccccc5c34)nc(N3CCCCC3)c12.O=C(O)c1c(F)cncc1C(F)(F)F.O=c1[nH]c(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C(F)(F)F)c12.
What is the InChIKey of tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is TXVCSDGJFDHXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6.C19H10F3N5O.C11H11F4NO2.C7H3F4NO2/c25-24(26,27)16-12-28-13-18-20(16)23(33-10-4-1-5-11-33)32-21(31-18)15-8-9-29-22-19(15)14-6-2-3-7-17(14)30-22;20-19(21,22)11-7-23-8-13-15(11)18(28)27-16(26-13)10-5-6-24-17-14(10)9-3-1-2-4-12(9)25-17;1-10(2,3)18-9(17)8-6(11(13,14)15)4-16-5-7(8)12;8-4-2-12-1-3(7(9,10)11)5(4)6(13)14/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,29,30);1-8H,(H,24,25)(H,26,27,28);4-5H,1-3H3;1-2H,(H,13,14).
What are the key properties of tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one?
tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 1304.07 g/mol, XLogP of 14.90, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylate;3-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid;4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 161016778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).