1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine

C25H26N6 — CID 66856242

IUPAC1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine
SMILESC1=CC(N2CCCC2)N(c2cccc(-c3nncn3C3CC3)c2)C=C1c1ccncc1
InChIInChI=1S/C25H26N6/c1-2-15-29(14-1)24-9-6-21(19-10-12-26-13-11-19)17-30(24)23-5-3-4-20(16-23)25-28-27-18-31(25)22-7-8-22/h3-6,9-13,16-18,22,24H,1-2,7-8,14-15H2
InChIKeyUKCUXCASQWPINM-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.51
Rot. Bonds5

About 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine

1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine (PubChem CID 66856242) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine.

Molecular Properties

Compound Name1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine
PubChem CID66856242
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine
SMILESC1=CC(N2CCCC2)N(c2cccc(-c3nncn3C3CC3)c2)C=C1c1ccncc1
InChIInChI=1S/C25H26N6/c1-2-15-29(14-1)24-9-6-21(19-10-12-26-13-11-19)17-30(24)23-5-3-4-20(16-23)25-28-27-18-31(25)22-7-8-22/h3-6,9-13,16-18,22,24H,1-2,7-8,14-15H2
InChIKeyUKCUXCASQWPINM-UHFFFAOYSA-N
XLogP4.51
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine?
The IUPAC name of 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine (CID 66856242) is 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine.
What is the SMILES notation for 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine?
The canonical SMILES for 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine is C1=CC(N2CCCC2)N(c2cccc(-c3nncn3C3CC3)c2)C=C1c1ccncc1.
What is the InChIKey of 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine?
The InChIKey is UKCUXCASQWPINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6/c1-2-15-29(14-1)24-9-6-21(19-10-12-26-13-11-19)17-30(24)23-5-3-4-20(16-23)25-28-27-18-31(25)22-7-8-22/h3-6,9-13,16-18,22,24H,1-2,7-8,14-15H2.
What are the key properties of 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine?
1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine has a molecular weight of 410.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-5-pyridin-4-yl-2-pyrrolidin-1-yl-2H-pyridine is sourced from PubChem (CID 66856242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).