4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine

C22H33F2N7 — CID 139310412

IUPAC4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine
SMILES[H]/N=C/c1c(N2CCc3c(c(C)nn3CCCCCNCC(F)F)C2)cc(C)nc1NC
InChIInChI=1S/C22H33F2N7/c1-15-11-20(17(12-25)22(26-3)28-15)30-10-7-19-18(14-30)16(2)29-31(19)9-6-4-5-8-27-13-21(23)24/h11-12,21,25,27H,4-10,13-14H2,1-3H3,(H,26,28)/b25-12+
InChIKeyBCRRNXIMTGIRNF-BRJLIKDPSA-N
MW433.55 g/mol
LogP3.52
Rot. Bonds11

About 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine

4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine (PubChem CID 139310412) has the molecular formula C22H33F2N7 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine.

Molecular Properties

Compound Name4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine
PubChem CID139310412
Molecular FormulaC22H33F2N7
Molecular Weight433.55 g/mol
Exact Mass433.28
IUPAC Name4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine
SMILES[H]/N=C/c1c(N2CCc3c(c(C)nn3CCCCCNCC(F)F)C2)cc(C)nc1NC
InChIInChI=1S/C22H33F2N7/c1-15-11-20(17(12-25)22(26-3)28-15)30-10-7-19-18(14-30)16(2)29-31(19)9-6-4-5-8-27-13-21(23)24/h11-12,21,25,27H,4-10,13-14H2,1-3H3,(H,26,28)/b25-12+
InChIKeyBCRRNXIMTGIRNF-BRJLIKDPSA-N
XLogP3.52
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine?
The IUPAC name of 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine (CID 139310412) is 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine.
What is the SMILES notation for 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine?
The canonical SMILES for 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine is [H]/N=C/c1c(N2CCc3c(c(C)nn3CCCCCNCC(F)F)C2)cc(C)nc1NC.
What is the InChIKey of 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine?
The InChIKey is BCRRNXIMTGIRNF-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H33F2N7/c1-15-11-20(17(12-25)22(26-3)28-15)30-10-7-19-18(14-30)16(2)29-31(19)9-6-4-5-8-27-13-21(23)24/h11-12,21,25,27H,4-10,13-14H2,1-3H3,(H,26,28)/b25-12+.
What are the key properties of 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine?
4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine has a molecular weight of 433.55 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(2,2-difluoroethylamino)pentyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-methanimidoyl-N,6-dimethylpyridin-2-amine is sourced from PubChem (CID 139310412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).