(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

C23H24FN7O5 — CID 160915695

IUPAC(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
SMILESCC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc([C@@H]4CCN(C(=O)O)C4)nn3c2=O)C1=O
InChIInChI=1S/C23H24FN7O5/c1-12(2)29-10-15-20(22(29)34)30(11-18(32)26-17-4-3-14(24)8-25-17)19-7-16(27-31(19)21(15)33)13-5-6-28(9-13)23(35)36/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,35,36)(H,25,26,32)/t13-/m1/s1
InChIKeySRJJFFXYGCZLAL-CYBMUJFWSA-N
MW497.49 g/mol
LogP1.50
Rot. Bonds5

About (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

(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 (PubChem CID 160915695) has the molecular formula C23H24FN7O5 and a molecular weight of 497.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160915695
Molecular FormulaC23H24FN7O5
Molecular Weight497.49 g/mol
Exact Mass497.18
IUPAC Name(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
SMILESCC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc([C@@H]4CCN(C(=O)O)C4)nn3c2=O)C1=O
InChIInChI=1S/C23H24FN7O5/c1-12(2)29-10-15-20(22(29)34)30(11-18(32)26-17-4-3-14(24)8-25-17)19-7-16(27-31(19)21(15)33)13-5-6-28(9-13)23(35)36/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,35,36)(H,25,26,32)/t13-/m1/s1
InChIKeySRJJFFXYGCZLAL-CYBMUJFWSA-N
XLogP1.50
TPSA142.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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-[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
2-[11-(4-cyclopropyl-3-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 175119225
N-(5-fluoro-2-pyridinyl)-2-[11-(4-methylpiperazine-1-carbonyl)-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
CID 142565229
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
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
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-(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
8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-N-(1,3-oxazol-2-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142565096
8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-N-(2-methylphenyl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142564995
8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142565150
N-cyclopropyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
CID 142564807

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc([C@@H]4CCN(C(=O)O)C4)nn3c2=O)C1=O.
What is the InChIKey of (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?
The InChIKey is SRJJFFXYGCZLAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24FN7O5/c1-12(2)29-10-15-20(22(29)34)30(11-18(32)26-17-4-3-14(24)8-25-17)19-7-16(27-31(19)21(15)33)13-5-6-28(9-13)23(35)36/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,35,36)(H,25,26,32)/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160915695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).