2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride

C22H25ClFN7O3 — CID 142565025

IUPAC2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride
SMILESCCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C[C@H]1CCCN1)C3=O.Cl
InChIInChI=1S/C22H24FN7O3.ClH/c1-2-14-8-19-29(12-18(31)26-17-6-5-13(23)9-25-17)20-16(21(32)30(19)27-14)11-28(22(20)33)10-15-4-3-7-24-15;/h5-6,8-9,15,24H,2-4,7,10-12H2,1H3,(H,25,26,31);1H/t15-;/m1./s1
InChIKeyACKQSSUTCXQYEY-XFULWGLBSA-N
MW489.94 g/mol
LogP1.36
Rot. Bonds6

About 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride

2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride (PubChem CID 142565025) has the molecular formula C22H25ClFN7O3 and a molecular weight of 489.94 g/mol. Its IUPAC name is 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride
PubChem CID142565025
Molecular FormulaC22H25ClFN7O3
Molecular Weight489.94 g/mol
Exact Mass489.17
IUPAC Name2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride
SMILESCCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C[C@H]1CCCN1)C3=O.Cl
InChIInChI=1S/C22H24FN7O3.ClH/c1-2-14-8-19-29(12-18(31)26-17-6-5-13(23)9-25-17)20-16(21(32)30(19)27-14)11-28(22(20)33)10-15-4-3-7-24-15;/h5-6,8-9,15,24H,2-4,7,10-12H2,1H3,(H,25,26,31);1H/t15-;/m1./s1
InChIKeyACKQSSUTCXQYEY-XFULWGLBSA-N
XLogP1.36
TPSA113.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride with MolForge

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Related Compounds

2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride
CID 160721409
2-[11-ethyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 142565155
2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 154697460
2-(2,6-dioxo-5-propan-2-yl-11-pyrrolidin-3-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-(5-fluoro-2-pyridinyl)acetamide
CID 142564891
2-[2,6-dioxo-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 142565156
3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide
CID 175047295
2-[11-tert-butyl-5-(oxan-4-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 148723829
(3R)-3-[8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-11-yl]pyrrolidine-1-carboxylic acid
CID 160915695
2-[11-(2-cyclopropyl-5-methyl-4-pyridinyl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 156704031
N-(5-fluoro-2-pyridinyl)-2-[11-(2-hydroxyethylamino)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide;molecular hydrogen
CID 159497941
N-cyclopropyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142565135
2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 175122861

Frequently Asked Questions

What is the IUPAC name of 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride?
The IUPAC name of 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride (CID 142565025) is 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride?
The canonical SMILES for 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride is CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C[C@H]1CCCN1)C3=O.Cl.
What is the InChIKey of 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride?
The InChIKey is ACKQSSUTCXQYEY-XFULWGLBSA-N. The full InChI is InChI=1S/C22H24FN7O3.ClH/c1-2-14-8-19-29(12-18(31)26-17-6-5-13(23)9-25-17)20-16(21(32)30(19)27-14)11-28(22(20)33)10-15-4-3-7-24-15;/h5-6,8-9,15,24H,2-4,7,10-12H2,1H3,(H,25,26,31);1H/t15-;/m1./s1.
What are the key properties of 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride?
2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride has a molecular weight of 489.94 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-ethyl-2,6-dioxo-5-[[(2R)-pyrrolidin-2-yl]methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride is sourced from PubChem (CID 142565025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).