2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide

C26H31Cl2FN6O3 — CID 11699734

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H31Cl2FN6O3/c1-16(22-19(27)4-5-20(29)23(22)28)38-21-12-17(13-32-24(21)30)18-14-33-35(15-18)26(2,3)25(36)31-6-7-34-8-10-37-11-9-34/h4-5,12-16H,6-11H2,1-3H3,(H2,30,32)(H,31,36)
InChIKeyVOGZDJUPQQHWQH-UHFFFAOYSA-N
MW565.48 g/mol
LogP4.30
Rot. Bonds9

About 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 11699734) has the molecular formula C26H31Cl2FN6O3 and a molecular weight of 565.48 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID11699734
Molecular FormulaC26H31Cl2FN6O3
Molecular Weight565.48 g/mol
Exact Mass564.18
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H31Cl2FN6O3/c1-16(22-19(27)4-5-20(29)23(22)28)38-21-12-17(13-32-24(21)30)18-14-33-35(15-18)26(2,3)25(36)31-6-7-34-8-10-37-11-9-34/h4-5,12-16H,6-11H2,1-3H3,(H2,30,32)(H,31,36)
InChIKeyVOGZDJUPQQHWQH-UHFFFAOYSA-N
XLogP4.30
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide (CID 11699734) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide is CC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is VOGZDJUPQQHWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN6O3/c1-16(22-19(27)4-5-20(29)23(22)28)38-21-12-17(13-32-24(21)30)18-14-33-35(15-18)26(2,3)25(36)31-6-7-34-8-10-37-11-9-34/h4-5,12-16H,6-11H2,1-3H3,(H2,30,32)(H,31,36).
What are the key properties of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 565.48 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 11699734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).