[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone

C22H21F2N7O2 — CID 58179828

IUPAC[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone
SMILESNc1ncc(C2=CCN(C(=O)C3CCOC3)CC2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C22H21F2N7O2/c23-17-2-1-3-18(19(17)24)31-21(27-28-29-31)16-10-15(11-26-20(16)25)13-4-7-30(8-5-13)22(32)14-6-9-33-12-14/h1-4,10-11,14H,5-9,12H2,(H2,25,26)
InChIKeyFBAMOKHAJHJUAK-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.24
Rot. Bonds4

About [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone

[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 58179828) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone
PubChem CID58179828
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone
SMILESNc1ncc(C2=CCN(C(=O)C3CCOC3)CC2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C22H21F2N7O2/c23-17-2-1-3-18(19(17)24)31-21(27-28-29-31)16-10-15(11-26-20(16)25)13-4-7-30(8-5-13)22(32)14-6-9-33-12-14/h1-4,10-11,14H,5-9,12H2,(H2,25,26)
InChIKeyFBAMOKHAJHJUAK-UHFFFAOYSA-N
XLogP2.24
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone (CID 58179828) is [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone is Nc1ncc(C2=CCN(C(=O)C3CCOC3)CC2)cc1-c1nnnn1-c1cccc(F)c1F.
What is the InChIKey of [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is FBAMOKHAJHJUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c23-17-2-1-3-18(19(17)24)31-21(27-28-29-31)16-10-15(11-26-20(16)25)13-4-7-30(8-5-13)22(32)14-6-9-33-12-14/h1-4,10-11,14H,5-9,12H2,(H2,25,26).
What are the key properties of [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone?
[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 453.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 58179828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).