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

C32H32FN7O — CID 123584306

IUPAC4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESFc1cccc(C2CN(Cc3ccccc3)CC2c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c1
InChIInChI=1S/C32H32FN7O/c33-25-8-4-7-23(17-25)27-20-39(19-22-5-2-1-3-6-22)21-28(27)31-38-37-30-18-24(10-14-40(30)31)29-9-13-34-32(36-29)35-26-11-15-41-16-12-26/h1-10,13-14,17-18,26-28H,11-12,15-16,19-21H2,(H,34,35,36)
InChIKeyFYGWCSNMULRIRT-UHFFFAOYSA-N
MW549.65 g/mol
LogP5.30
Rot. Bonds7

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

4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 123584306) has the molecular formula C32H32FN7O and a molecular weight of 549.65 g/mol. Its IUPAC name is 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID123584306
Molecular FormulaC32H32FN7O
Molecular Weight549.65 g/mol
Exact Mass549.27
IUPAC Name4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESFc1cccc(C2CN(Cc3ccccc3)CC2c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c1
InChIInChI=1S/C32H32FN7O/c33-25-8-4-7-23(17-25)27-20-39(19-22-5-2-1-3-6-22)21-28(27)31-38-37-30-18-24(10-14-40(30)31)29-9-13-34-32(36-29)35-26-11-15-41-16-12-26/h1-10,13-14,17-18,26-28H,11-12,15-16,19-21H2,(H,34,35,36)
InChIKeyFYGWCSNMULRIRT-UHFFFAOYSA-N
XLogP5.30
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 123584306) is 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Fc1cccc(C2CN(Cc3ccccc3)CC2c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c1.
What is the InChIKey of 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is FYGWCSNMULRIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O/c33-25-8-4-7-23(17-25)27-20-39(19-22-5-2-1-3-6-22)21-28(27)31-38-37-30-18-24(10-14-40(30)31)29-9-13-34-32(36-29)35-26-11-15-41-16-12-26/h1-10,13-14,17-18,26-28H,11-12,15-16,19-21H2,(H,34,35,36).
What are the key properties of 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 549.65 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 123584306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).