2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid

C19H22FN5O4 — CID 156505877

IUPAC2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)CC3F)cc21
InChIInChI=1S/C19H22FN5O4/c1-23-15-8-11(12-4-6-24(9-14(12)20)10-17(27)28)2-3-13(15)18(22-23)25-7-5-16(26)21-19(25)29/h2-3,8,12,14H,4-7,9-10H2,1H3,(H,27,28)(H,21,26,29)
InChIKeyAWEDGGATZKSWQE-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.23
Rot. Bonds4

About 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid

2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid (PubChem CID 156505877) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid
PubChem CID156505877
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Name2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)CC3F)cc21
InChIInChI=1S/C19H22FN5O4/c1-23-15-8-11(12-4-6-24(9-14(12)20)10-17(27)28)2-3-13(15)18(22-23)25-7-5-16(26)21-19(25)29/h2-3,8,12,14H,4-7,9-10H2,1H3,(H,27,28)(H,21,26,29)
InChIKeyAWEDGGATZKSWQE-UHFFFAOYSA-N
XLogP1.23
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid (CID 156505877) is 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)CC3F)cc21.
What is the InChIKey of 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid?
The InChIKey is AWEDGGATZKSWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4/c1-23-15-8-11(12-4-6-24(9-14(12)20)10-17(27)28)2-3-13(15)18(22-23)25-7-5-16(26)21-19(25)29/h2-3,8,12,14H,4-7,9-10H2,1H3,(H,27,28)(H,21,26,29).
What are the key properties of 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid?
2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid has a molecular weight of 403.41 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid is sourced from PubChem (CID 156505877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).