N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine

C22H16ClF2N5O — CID 25055239

IUPACN-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
SMILESCOc1ccc(N(c2cccc(Cl)n2)C(c2cccnc2F)c2cccnc2F)cn1
InChIInChI=1S/C22H16ClF2N5O/c1-31-19-10-9-14(13-28-19)30(18-8-2-7-17(23)29-18)20(15-5-3-11-26-21(15)24)16-6-4-12-27-22(16)25/h2-13,20H,1H3
InChIKeyXZFLNTFQTOESRY-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.13
Rot. Bonds6

About N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine

N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine (PubChem CID 25055239) has the molecular formula C22H16ClF2N5O and a molecular weight of 439.85 g/mol. Its IUPAC name is N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
PubChem CID25055239
Molecular FormulaC22H16ClF2N5O
Molecular Weight439.85 g/mol
Exact Mass439.10
IUPAC NameN-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
SMILESCOc1ccc(N(c2cccc(Cl)n2)C(c2cccnc2F)c2cccnc2F)cn1
InChIInChI=1S/C22H16ClF2N5O/c1-31-19-10-9-14(13-28-19)30(18-8-2-7-17(23)29-18)20(15-5-3-11-26-21(15)24)16-6-4-12-27-22(16)25/h2-13,20H,1H3
InChIKeyXZFLNTFQTOESRY-UHFFFAOYSA-N
XLogP5.13
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The IUPAC name of N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine (CID 25055239) is N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine is COc1ccc(N(c2cccc(Cl)n2)C(c2cccnc2F)c2cccnc2F)cn1.
What is the InChIKey of N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The InChIKey is XZFLNTFQTOESRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O/c1-31-19-10-9-14(13-28-19)30(18-8-2-7-17(23)29-18)20(15-5-3-11-26-21(15)24)16-6-4-12-27-22(16)25/h2-13,20H,1H3.
What are the key properties of N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?
N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine has a molecular weight of 439.85 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-fluoro-3-pyridinyl)methyl]-6-chloro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 25055239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).