3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid

C21H23F2N5O2 — CID 71511508

IUPAC3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
SMILESCC1(C(CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCCC1
InChIInChI=1S/C21H23F2N5O2/c1-21(5-3-2-4-6-21)16(8-17(29)30)27-20-15(23)11-26-19(28-20)14-10-25-18-13(14)7-12(22)9-24-18/h7,9-11,16H,2-6,8H2,1H3,(H,24,25)(H,29,30)(H,26,27,28)
InChIKeyBIROWKZMLHURCA-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.52
Rot. Bonds6

About 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid (PubChem CID 71511508) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
PubChem CID71511508
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
SMILESCC1(C(CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCCC1
InChIInChI=1S/C21H23F2N5O2/c1-21(5-3-2-4-6-21)16(8-17(29)30)27-20-15(23)11-26-19(28-20)14-10-25-18-13(14)7-12(22)9-24-18/h7,9-11,16H,2-6,8H2,1H3,(H,24,25)(H,29,30)(H,26,27,28)
InChIKeyBIROWKZMLHURCA-UHFFFAOYSA-N
XLogP4.52
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?
The IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid (CID 71511508) is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid.
What is the SMILES notation for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?
The canonical SMILES for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid is CC1(C(CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCCC1.
What is the InChIKey of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?
The InChIKey is BIROWKZMLHURCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-21(5-3-2-4-6-21)16(8-17(29)30)27-20-15(23)11-26-19(28-20)14-10-25-18-13(14)7-12(22)9-24-18/h7,9-11,16H,2-6,8H2,1H3,(H,24,25)(H,29,30)(H,26,27,28).
What are the key properties of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid has a molecular weight of 415.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid is sourced from PubChem (CID 71511508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).