3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide

C25H25ClF2N4O3 — CID 21111148

IUPAC3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESNc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H25ClF2N4O3/c26-23-19(20(27)4-5-21(23)28)15-35-22-13-18(14-31-24(22)29)16-2-1-3-17(12-16)25(33)30-6-7-32-8-10-34-11-9-32/h1-5,12-14H,6-11,15H2,(H2,29,31)(H,30,33)
InChIKeyVPZOQNNPNSWTMX-UHFFFAOYSA-N
MW502.95 g/mol
LogP3.90
Rot. Bonds8

About 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide

3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 21111148) has the molecular formula C25H25ClF2N4O3 and a molecular weight of 502.95 g/mol. Its IUPAC name is 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID21111148
Molecular FormulaC25H25ClF2N4O3
Molecular Weight502.95 g/mol
Exact Mass502.16
IUPAC Name3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESNc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C25H25ClF2N4O3/c26-23-19(20(27)4-5-21(23)28)15-35-22-13-18(14-31-24(22)29)16-2-1-3-17(12-16)25(33)30-6-7-32-8-10-34-11-9-32/h1-5,12-14H,6-11,15H2,(H2,29,31)(H,30,33)
InChIKeyVPZOQNNPNSWTMX-UHFFFAOYSA-N
XLogP3.90
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 21111148) is 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide is Nc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is VPZOQNNPNSWTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3/c26-23-19(20(27)4-5-21(23)28)15-35-22-13-18(14-31-24(22)29)16-2-1-3-17(12-16)25(33)30-6-7-32-8-10-34-11-9-32/h1-5,12-14H,6-11,15H2,(H2,29,31)(H,30,33).
What are the key properties of 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 502.95 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 21111148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).