2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid

C21H24FN3O5 — CID 7156706

IUPAC2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)CCCC1
InChIInChI=1S/C21H24FN3O5/c22-13-3-5-14(6-4-13)25-19(29)18-15(23-20(25)30)7-10-24(18)16(26)11-21(12-17(27)28)8-1-2-9-21/h3-6,15,18H,1-2,7-12H2,(H,23,30)(H,27,28)/t15-,18+/m1/s1
InChIKeyBTZRRTQPVMJTDW-QAPCUYQASA-N
MW417.44 g/mol
LogP2.28
Rot. Bonds5

About 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 7156706) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID7156706
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)CCCC1
InChIInChI=1S/C21H24FN3O5/c22-13-3-5-14(6-4-13)25-19(29)18-15(23-20(25)30)7-10-24(18)16(26)11-21(12-17(27)28)8-1-2-9-21/h3-6,15,18H,1-2,7-12H2,(H,23,30)(H,27,28)/t15-,18+/m1/s1
InChIKeyBTZRRTQPVMJTDW-QAPCUYQASA-N
XLogP2.28
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 7156706) is 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)CCCC1.
What is the InChIKey of 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is BTZRRTQPVMJTDW-QAPCUYQASA-N. The full InChI is InChI=1S/C21H24FN3O5/c22-13-3-5-14(6-4-13)25-19(29)18-15(23-20(25)30)7-10-24(18)16(26)11-21(12-17(27)28)8-1-2-9-21/h3-6,15,18H,1-2,7-12H2,(H,23,30)(H,27,28)/t15-,18+/m1/s1.
What are the key properties of 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 417.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 7156706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).