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

C26H31Cl2FN6O2 — CID 11577556

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H31Cl2FN6O2/c1-16(22-19(27)6-7-20(29)23(22)28)37-21-12-17(13-32-24(21)30)18-14-33-35(15-18)26(2,3)25(36)31-8-11-34-9-4-5-10-34/h6-7,12-16H,4-5,8-11H2,1-3H3,(H2,30,32)(H,31,36)
InChIKeyRYFJLHCGXFAEQK-UHFFFAOYSA-N
MW549.48 g/mol
LogP5.06
Rot. Bonds9

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

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 11577556) has the molecular formula C26H31Cl2FN6O2 and a molecular weight of 549.48 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-pyrrolidin-1-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-pyrrolidin-1-ylethyl)propanamide
PubChem CID11577556
Molecular FormulaC26H31Cl2FN6O2
Molecular Weight549.48 g/mol
Exact Mass548.19
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H31Cl2FN6O2/c1-16(22-19(27)6-7-20(29)23(22)28)37-21-12-17(13-32-24(21)30)18-14-33-35(15-18)26(2,3)25(36)31-8-11-34-9-4-5-10-34/h6-7,12-16H,4-5,8-11H2,1-3H3,(H2,30,32)(H,31,36)
InChIKeyRYFJLHCGXFAEQK-UHFFFAOYSA-N
XLogP5.06
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-pyrrolidin-1-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-pyrrolidin-1-ylethyl)propanamide (CID 11577556) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylethyl)propanamide is CC(Oc1cc(-c2cnn(C(C)(C)C(=O)NCCN3CCCC3)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-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is RYFJLHCGXFAEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN6O2/c1-16(22-19(27)6-7-20(29)23(22)28)37-21-12-17(13-32-24(21)30)18-14-33-35(15-18)26(2,3)25(36)31-8-11-34-9-4-5-10-34/h6-7,12-16H,4-5,8-11H2,1-3H3,(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-pyrrolidin-1-ylethyl)propanamide?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 549.48 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 11577556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).