4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid

C22H24ClFN4O2 — CID 162169867

IUPAC4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid
SMILESCC1(C(CC(=O)O)Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1
InChIInChI=1S/C22H24ClFN4O2/c1-22(5-3-2-4-6-22)13(8-19(29)30)7-18-17(24)12-27-21(28-18)16-11-26-20-15(16)9-14(23)10-25-20/h9-13H,2-8H2,1H3,(H,25,26)(H,29,30)
InChIKeyOIAHTMTTZRFZAE-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.42
Rot. Bonds6

About 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid

4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid (PubChem CID 162169867) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid.

Molecular Properties

Compound Name4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid
PubChem CID162169867
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC Name4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid
SMILESCC1(C(CC(=O)O)Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1
InChIInChI=1S/C22H24ClFN4O2/c1-22(5-3-2-4-6-22)13(8-19(29)30)7-18-17(24)12-27-21(28-18)16-11-26-20-15(16)9-14(23)10-25-20/h9-13H,2-8H2,1H3,(H,25,26)(H,29,30)
InChIKeyOIAHTMTTZRFZAE-UHFFFAOYSA-N
XLogP5.42
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid?
The IUPAC name of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid (CID 162169867) is 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid.
What is the SMILES notation for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid?
The canonical SMILES for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid is CC1(C(CC(=O)O)Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1.
What is the InChIKey of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid?
The InChIKey is OIAHTMTTZRFZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-22(5-3-2-4-6-22)13(8-19(29)30)7-18-17(24)12-27-21(28-18)16-11-26-20-15(16)9-14(23)10-25-20/h9-13H,2-8H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid?
4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid has a molecular weight of 430.91 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-(1-methylcyclohexyl)butanoic acid is sourced from PubChem (CID 162169867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).