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

C27H33Cl2FN6O2 — CID 11534210

IUPAC2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1nn(C(C)(C)C(=O)NCCN2CCCC2)cc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C27H33Cl2FN6O2/c1-16-19(15-36(34-16)27(3,4)26(37)32-9-12-35-10-5-6-11-35)18-13-22(25(31)33-14-18)38-17(2)23-20(28)7-8-21(30)24(23)29/h7-8,13-15,17H,5-6,9-12H2,1-4H3,(H2,31,33)(H,32,37)
InChIKeyQQBGPZYFPFTCKR-UHFFFAOYSA-N
MW563.51 g/mol
LogP5.37
Rot. Bonds9

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

2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 11534210) has the molecular formula C27H33Cl2FN6O2 and a molecular weight of 563.51 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-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]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID11534210
Molecular FormulaC27H33Cl2FN6O2
Molecular Weight563.51 g/mol
Exact Mass562.20
IUPAC Name2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1nn(C(C)(C)C(=O)NCCN2CCCC2)cc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C27H33Cl2FN6O2/c1-16-19(15-36(34-16)27(3,4)26(37)32-9-12-35-10-5-6-11-35)18-13-22(25(31)33-14-18)38-17(2)23-20(28)7-8-21(30)24(23)29/h7-8,13-15,17H,5-6,9-12H2,1-4H3,(H2,31,33)(H,32,37)
InChIKeyQQBGPZYFPFTCKR-UHFFFAOYSA-N
XLogP5.37
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.37
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]-3-methylpyrazol-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]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 11534210) is 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-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]-3-methylpyrazol-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]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1nn(C(C)(C)C(=O)NCCN2CCCC2)cc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is QQBGPZYFPFTCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN6O2/c1-16-19(15-36(34-16)27(3,4)26(37)32-9-12-35-10-5-6-11-35)18-13-22(25(31)33-14-18)38-17(2)23-20(28)7-8-21(30)24(23)29/h7-8,13-15,17H,5-6,9-12H2,1-4H3,(H2,31,33)(H,32,37).
What are the key properties of 2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
2-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 563.51 g/mol, XLogP of 5.37, 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]-3-methylpyrazol-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 11534210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).