1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid

C48H53F3N10O5 — CID 160617145

IUPAC1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid
SMILESCC(=O)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C)cn4)c3)C2)CC1.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1.O=C(N1CCN(C2CNC2)CC1)C(F)(F)F
InChIInChI=1S/C24H27N5O2.C15H12N2O2.C9H14F3N3O/c1-17-3-6-23(25-14-17)29-8-7-19-13-20(4-5-22(19)29)24(31)28-15-21(16-28)27-11-9-26(10-12-27)18(2)30;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;10-9(11,12)8(16)15-3-1-14(2-4-15)7-5-13-6-7/h3-8,13-14,21H,9-12,15-16H2,1-2H3;2-9H,1H3,(H,18,19);7,13H,1-6H2
InChIKeyRGFXCSTYPLGAGE-UHFFFAOYSA-N
MW907.01 g/mol
LogP5.02
Rot. Bonds6

About 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid

1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid (PubChem CID 160617145) has the molecular formula C48H53F3N10O5 and a molecular weight of 907.01 g/mol. Its IUPAC name is 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid
PubChem CID160617145
Molecular FormulaC48H53F3N10O5
Molecular Weight907.01 g/mol
Exact Mass906.42
IUPAC Name1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid
SMILESCC(=O)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C)cn4)c3)C2)CC1.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1.O=C(N1CCN(C2CNC2)CC1)C(F)(F)F
InChIInChI=1S/C24H27N5O2.C15H12N2O2.C9H14F3N3O/c1-17-3-6-23(25-14-17)29-8-7-19-13-20(4-5-22(19)29)24(31)28-15-21(16-28)27-11-9-26(10-12-27)18(2)30;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;10-9(11,12)8(16)15-3-1-14(2-4-15)7-5-13-6-7/h3-8,13-14,21H,9-12,15-16H2,1-2H3;2-9H,1H3,(H,18,19);7,13H,1-6H2
InChIKeyRGFXCSTYPLGAGE-UHFFFAOYSA-N
XLogP5.02
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.01
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[5-[(1-Ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid
CID 59318044
3-fluoro-4-{4-[5-(1-ethyl-1H-indol-6-ylcarbamoyl)-pyridin-2-yl]-piperazin-1-yl}-benzoic acid
CID 59318188
1-[1-amino-3-(4-fluoro-N-pyridin-2-ylanilino)-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid
CID 69379093
1-[1-Amino-3-[[3-(4-fluorophenyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]indole-5-carboxylic acid
CID 69379096
7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-2-oxo-3,4-dihydropyridin-5-yl]pyridin-2-yl]-4,6,8,9-tetrahydro-3H-pyrazino[1,2-a]indol-1-one
CID 121258277
4-carbamoyl-1-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid
CID 122608567
6-Methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridin-3-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 134340904
4-carbamoyl-1-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-5H-pyrido[4,3-b]indole-8-carboxylic acid
CID 134520756
3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 143773941
3-(aminomethyl)-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one;1-(6-amino-3-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylic acid;1-(6-amino-3-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]indolizine-7-carboxamide;hydrochloride
CID 157245152
1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxamide;1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one
CID 157511555
4-(Azetidin-3-yl)-1-pyrimidin-2-ylpiperazin-2-one;2-bromopyrimidine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-pyrimidin-2-ylpiperazine-1-carboxylate;tert-butyl 3-(3-oxo-4-pyrimidin-2-ylpiperazin-1-yl)azetidine-1-carboxylate;methane;1-pyrimidin-2-yl-4-[1-[1-[4-(trifluoromethyl)phenyl]indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid;hydrochloride
CID 157742185

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid?
The IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid (CID 160617145) is 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid?
The canonical SMILES for 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid is CC(=O)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(C)cn4)c3)C2)CC1.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1.O=C(N1CCN(C2CNC2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid?
The InChIKey is RGFXCSTYPLGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.C15H12N2O2.C9H14F3N3O/c1-17-3-6-23(25-14-17)29-8-7-19-13-20(4-5-22(19)29)24(31)28-15-21(16-28)27-11-9-26(10-12-27)18(2)30;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;10-9(11,12)8(16)15-3-1-14(2-4-15)7-5-13-6-7/h3-8,13-14,21H,9-12,15-16H2,1-2H3;2-9H,1H3,(H,18,19);7,13H,1-6H2.
What are the key properties of 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid?
1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid has a molecular weight of 907.01 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;1-[4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]ethanone;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid is sourced from PubChem (CID 160617145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).