4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C24H22FN9 — CID 122630914

IUPAC4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(C4CNCC4c4cccc(F)c4)nnc3c2)n1
InChIInChI=1S/C24H22FN9/c1-33-21(6-9-28-33)30-24-27-8-5-20(29-24)16-7-10-34-22(12-16)31-32-23(34)19-14-26-13-18(19)15-3-2-4-17(25)11-15/h2-12,18-19,26H,13-14H2,1H3,(H,27,29,30)
InChIKeyUUNQJGVEWQGEDU-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.27
Rot. Bonds5

About 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 122630914) has the molecular formula C24H22FN9 and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID122630914
Molecular FormulaC24H22FN9
Molecular Weight455.50 g/mol
Exact Mass455.20
IUPAC Name4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(C4CNCC4c4cccc(F)c4)nnc3c2)n1
InChIInChI=1S/C24H22FN9/c1-33-21(6-9-28-33)30-24-27-8-5-20(29-24)16-7-10-34-22(12-16)31-32-23(34)19-14-26-13-18(19)15-3-2-4-17(25)11-15/h2-12,18-19,26H,13-14H2,1H3,(H,27,29,30)
InChIKeyUUNQJGVEWQGEDU-UHFFFAOYSA-N
XLogP3.27
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 122630914) is 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(C4CNCC4c4cccc(F)c4)nnc3c2)n1.
What is the InChIKey of 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is UUNQJGVEWQGEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN9/c1-33-21(6-9-28-33)30-24-27-8-5-20(29-24)16-7-10-34-22(12-16)31-32-23(34)19-14-26-13-18(19)15-3-2-4-17(25)11-15/h2-12,18-19,26H,13-14H2,1H3,(H,27,29,30).
What are the key properties of 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 455.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 122630914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).