2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

C26H29FN4O2 — CID 70646927

IUPAC2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
SMILESCc1ccc2c(c1)CCc1ccc(F)cc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C(N)=O
InChIInChI=1S/C26H29FN4O2/c1-17-4-9-22-19(13-17)6-5-18-7-8-20(27)14-23(18)26(22,25(29)33)10-11-30-16-24(32)31-12-2-3-21(31)15-28/h4,7-9,13-14,21,30H,2-3,5-6,10-12,16H2,1H3,(H2,29,33)/t21-,26?/m0/s1
InChIKeyDHDZWLNIYJTZOS-GVNKFJBHSA-N
MW448.54 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide (PubChem CID 70646927) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide.

Molecular Properties

Compound Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
PubChem CID70646927
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
SMILESCc1ccc2c(c1)CCc1ccc(F)cc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C(N)=O
InChIInChI=1S/C26H29FN4O2/c1-17-4-9-22-19(13-17)6-5-18-7-8-20(27)14-23(18)26(22,25(29)33)10-11-30-16-24(32)31-12-2-3-21(31)15-28/h4,7-9,13-14,21,30H,2-3,5-6,10-12,16H2,1H3,(H2,29,33)/t21-,26?/m0/s1
InChIKeyDHDZWLNIYJTZOS-GVNKFJBHSA-N
XLogP2.50
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide with MolForge

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Related Compounds

2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 90222221
2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70646532
13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
CID 143416045
13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 143318834
2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70647571
2-carbamimidoyl-2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70647543
2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-14-fluorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70322720
2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70647162
13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70321587
2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-13-fluoro-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70320700
2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70319862
2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-6-N,13-N,13-N-trimethyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70647157

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide?
The IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide (CID 70646927) is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide.
What is the SMILES notation for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide?
The canonical SMILES for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide is Cc1ccc2c(c1)CCc1ccc(F)cc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C(N)=O.
What is the InChIKey of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide?
The InChIKey is DHDZWLNIYJTZOS-GVNKFJBHSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-17-4-9-22-19(13-17)6-5-18-7-8-20(27)14-23(18)26(22,25(29)33)10-11-30-16-24(32)31-12-2-3-21(31)15-28/h4,7-9,13-14,21,30H,2-3,5-6,10-12,16H2,1H3,(H2,29,33)/t21-,26?/m0/s1.
What are the key properties of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide?
2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-5-fluoro-13-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide is sourced from PubChem (CID 70646927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).