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

C31H28FN9 — CID 118216874

IUPAC4-[3-[(3S,4R)-1-benzyl-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([C@@H]4CN(Cc5ccccc5)C[C@H]4c4cccc(F)c4)nnc3c2)n1
InChIInChI=1S/C31H28FN9/c1-39-28(11-14-34-39)36-31-33-13-10-27(35-31)23-12-15-41-29(17-23)37-38-30(41)26-20-40(18-21-6-3-2-4-7-21)19-25(26)22-8-5-9-24(32)16-22/h2-17,25-26H,18-20H2,1H3,(H,33,35,36)/t25-,26+/m0/s1
InChIKeyIDECWAOQNIFFAJ-IZZNHLLZSA-N
MW545.63 g/mol
LogP5.19
Rot. Bonds7

About 4-[3-[(3S,4R)-1-benzyl-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-[(3S,4R)-1-benzyl-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 118216874) has the molecular formula C31H28FN9 and a molecular weight of 545.63 g/mol. Its IUPAC name is 4-[3-[(3S,4R)-1-benzyl-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-[(3S,4R)-1-benzyl-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 CID118216874
Molecular FormulaC31H28FN9
Molecular Weight545.63 g/mol
Exact Mass545.25
IUPAC Name4-[3-[(3S,4R)-1-benzyl-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([C@@H]4CN(Cc5ccccc5)C[C@H]4c4cccc(F)c4)nnc3c2)n1
InChIInChI=1S/C31H28FN9/c1-39-28(11-14-34-39)36-31-33-13-10-27(35-31)23-12-15-41-29(17-23)37-38-30(41)26-20-40(18-21-6-3-2-4-7-21)19-25(26)22-8-5-9-24(32)16-22/h2-17,25-26H,18-20H2,1H3,(H,33,35,36)/t25-,26+/m0/s1
InChIKeyIDECWAOQNIFFAJ-IZZNHLLZSA-N
XLogP5.19
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(3S,4R)-1-benzyl-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-[(3S,4R)-1-benzyl-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-[(3S,4R)-1-benzyl-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 118216874) is 4-[3-[(3S,4R)-1-benzyl-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-[(3S,4R)-1-benzyl-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-[(3S,4R)-1-benzyl-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([C@@H]4CN(Cc5ccccc5)C[C@H]4c4cccc(F)c4)nnc3c2)n1.
What is the InChIKey of 4-[3-[(3S,4R)-1-benzyl-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 IDECWAOQNIFFAJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H28FN9/c1-39-28(11-14-34-39)36-31-33-13-10-27(35-31)23-12-15-41-29(17-23)37-38-30(41)26-20-40(18-21-6-3-2-4-7-21)19-25(26)22-8-5-9-24(32)16-22/h2-17,25-26H,18-20H2,1H3,(H,33,35,36)/t25-,26+/m0/s1.
What are the key properties of 4-[3-[(3S,4R)-1-benzyl-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-[(3S,4R)-1-benzyl-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 545.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S,4R)-1-benzyl-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 118216874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).