6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine

C20H23F2N5O — CID 123576749

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine
SMILES[H]/N=C/c1ccnc(Nc2cc(C3CCOCC3)cc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C20H23F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-12,15,23H,2-4,6-8,13H2,(H,24,25,26)/b23-12+
InChIKeySVWKXBAAYSIWOY-FSJBWODESA-N
MW387.43 g/mol
LogP3.96
Rot. Bonds5

About 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine

6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine (PubChem CID 123576749) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine
PubChem CID123576749
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine
SMILES[H]/N=C/c1ccnc(Nc2cc(C3CCOCC3)cc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C20H23F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-12,15,23H,2-4,6-8,13H2,(H,24,25,26)/b23-12+
InChIKeySVWKXBAAYSIWOY-FSJBWODESA-N
XLogP3.96
TPSA74.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine (CID 123576749) is 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine is [H]/N=C/c1ccnc(Nc2cc(C3CCOCC3)cc(N3CCC(F)(F)C3)n2)c1.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine?
The InChIKey is SVWKXBAAYSIWOY-FSJBWODESA-N. The full InChI is InChI=1S/C20H23F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-12,15,23H,2-4,6-8,13H2,(H,24,25,26)/b23-12+.
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine?
6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine has a molecular weight of 387.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-N-(4-methanimidoyl-2-pyridinyl)-4-(oxan-4-yl)pyridin-2-amine is sourced from PubChem (CID 123576749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).