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

C22H22F2N8O — CID 59003075

IUPAC[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESNc1ncc(C2=CCN(C(=O)[C@H]3CCCN3)CC2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C22H22F2N8O/c23-16-3-1-5-18(19(16)24)32-21(28-29-30-32)15-11-14(12-27-20(15)25)13-6-9-31(10-7-13)22(33)17-4-2-8-26-17/h1,3,5-6,11-12,17,26H,2,4,7-10H2,(H2,25,27)/t17-/m1/s1
InChIKeyPHVCJNQRPBVMAE-QGZVFWFLSA-N
MW452.47 g/mol
LogP1.95
Rot. Bonds4

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

[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 59003075) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 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]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID59003075
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESNc1ncc(C2=CCN(C(=O)[C@H]3CCCN3)CC2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C22H22F2N8O/c23-16-3-1-5-18(19(16)24)32-21(28-29-30-32)15-11-14(12-27-20(15)25)13-6-9-31(10-7-13)22(33)17-4-2-8-26-17/h1,3,5-6,11-12,17,26H,2,4,7-10H2,(H2,25,27)/t17-/m1/s1
InChIKeyPHVCJNQRPBVMAE-QGZVFWFLSA-N
XLogP1.95
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
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]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-yl]methanone (CID 59003075) is [4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-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]-[(2R)-pyrrolidin-2-yl]methanone is Nc1ncc(C2=CCN(C(=O)[C@H]3CCCN3)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]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is PHVCJNQRPBVMAE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F2N8O/c23-16-3-1-5-18(19(16)24)32-21(28-29-30-32)15-11-14(12-27-20(15)25)13-6-9-31(10-7-13)22(33)17-4-2-8-26-17/h1,3,5-6,11-12,17,26H,2,4,7-10H2,(H2,25,27)/t17-/m1/s1.
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]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 452.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 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]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 59003075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).