3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine

C22H19F2N7 — CID 24763445

IUPAC3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc(N3CCCC3)nc2)cc1-c1nncn1-c1cccc(F)c1F
InChIInChI=1S/C22H19F2N7/c23-17-4-3-5-18(20(17)24)31-13-28-29-22(31)16-10-15(12-27-21(16)25)14-6-7-19(26-11-14)30-8-1-2-9-30/h3-7,10-13H,1-2,8-9H2,(H2,25,27)
InChIKeyQYODKBBTVOFRFK-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.85
Rot. Bonds4

About 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine

3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine (PubChem CID 24763445) has the molecular formula C22H19F2N7 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine
PubChem CID24763445
Molecular FormulaC22H19F2N7
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc(N3CCCC3)nc2)cc1-c1nncn1-c1cccc(F)c1F
InChIInChI=1S/C22H19F2N7/c23-17-4-3-5-18(20(17)24)31-13-28-29-22(31)16-10-15(12-27-21(16)25)14-6-7-19(26-11-14)30-8-1-2-9-30/h3-7,10-13H,1-2,8-9H2,(H2,25,27)
InChIKeyQYODKBBTVOFRFK-UHFFFAOYSA-N
XLogP3.85
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine?
The IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine (CID 24763445) is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine is Nc1ncc(-c2ccc(N3CCCC3)nc2)cc1-c1nncn1-c1cccc(F)c1F.
What is the InChIKey of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine?
The InChIKey is QYODKBBTVOFRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7/c23-17-4-3-5-18(20(17)24)31-13-28-29-22(31)16-10-15(12-27-21(16)25)14-6-7-19(26-11-14)30-8-1-2-9-30/h3-7,10-13H,1-2,8-9H2,(H2,25,27).
What are the key properties of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine?
3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine has a molecular weight of 419.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 24763445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).