3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide

C26H27ClF2N4O3 — CID 21110846

IUPAC3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCC(Oc1cc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C26H27ClF2N4O3/c1-16(23-20(28)5-6-21(29)24(23)27)36-22-14-19(15-32-25(22)30)17-3-2-4-18(13-17)26(34)31-7-8-33-9-11-35-12-10-33/h2-6,13-16H,7-12H2,1H3,(H2,30,32)(H,31,34)
InChIKeyKSRQKBXEYJZZQH-UHFFFAOYSA-N
MW516.98 g/mol
LogP4.46
Rot. Bonds8

About 3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide

3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 21110846) has the molecular formula C26H27ClF2N4O3 and a molecular weight of 516.98 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID21110846
Molecular FormulaC26H27ClF2N4O3
Molecular Weight516.98 g/mol
Exact Mass516.17
IUPAC Name3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCC(Oc1cc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C26H27ClF2N4O3/c1-16(23-20(28)5-6-21(29)24(23)27)36-22-14-19(15-32-25(22)30)17-3-2-4-18(13-17)26(34)31-7-8-33-9-11-35-12-10-33/h2-6,13-16H,7-12H2,1H3,(H2,30,32)(H,31,34)
InChIKeyKSRQKBXEYJZZQH-UHFFFAOYSA-N
XLogP4.46
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 21110846) is 3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide is CC(Oc1cc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is KSRQKBXEYJZZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O3/c1-16(23-20(28)5-6-21(29)24(23)27)36-22-14-19(15-32-25(22)30)17-3-2-4-18(13-17)26(34)31-7-8-33-9-11-35-12-10-33/h2-6,13-16H,7-12H2,1H3,(H2,30,32)(H,31,34).
What are the key properties of 3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 516.98 g/mol, XLogP of 4.46, 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-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 21110846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).