1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide

C22H28ClF3N6O3 — CID 67041020

IUPAC1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc(COCC(F)(F)F)nn2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H28ClF3N6O3/c1-14(2)31-7-5-16(6-8-31)28-21(34)18-9-17(12-35-13-22(24,25)26)30-32(18)11-20(33)29-19-4-3-15(23)10-27-19/h3-4,9-10,14,16H,5-8,11-13H2,1-2H3,(H,28,34)(H,27,29,33)
InChIKeyUJQSWLZJYBNUCO-UHFFFAOYSA-N
MW516.95 g/mol
LogP3.25
Rot. Bonds9

About 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide

1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide (PubChem CID 67041020) has the molecular formula C22H28ClF3N6O3 and a molecular weight of 516.95 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
PubChem CID67041020
Molecular FormulaC22H28ClF3N6O3
Molecular Weight516.95 g/mol
Exact Mass516.19
IUPAC Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc(COCC(F)(F)F)nn2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H28ClF3N6O3/c1-14(2)31-7-5-16(6-8-31)28-21(34)18-9-17(12-35-13-22(24,25)26)30-32(18)11-20(33)29-19-4-3-15(23)10-27-19/h3-4,9-10,14,16H,5-8,11-13H2,1-2H3,(H,28,34)(H,27,29,33)
InChIKeyUJQSWLZJYBNUCO-UHFFFAOYSA-N
XLogP3.25
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide (CID 67041020) is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide is CC(C)N1CCC(NC(=O)c2cc(COCC(F)(F)F)nn2CC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
The InChIKey is UJQSWLZJYBNUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N6O3/c1-14(2)31-7-5-16(6-8-31)28-21(34)18-9-17(12-35-13-22(24,25)26)30-32(18)11-20(33)29-19-4-3-15(23)10-27-19/h3-4,9-10,14,16H,5-8,11-13H2,1-2H3,(H,28,34)(H,27,29,33).
What are the key properties of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide?
1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide has a molecular weight of 516.95 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 67041020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).