6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C21H21F3N8O2 — CID 84973158

IUPAC6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESCN(C)C(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C21H21F3N8O2/c1-31(2)20(34)18-16(9-32(30-18)10-21(22,23)24)29-19(33)17-15(27-13-7-25-11-26-8-13)6-5-14(28-17)12-3-4-12/h5-9,11-12,27H,3-4,10H2,1-2H3,(H,29,33)
InChIKeyWHLQVQFEOICMKT-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.21
Rot. Bonds7

About 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 84973158) has the molecular formula C21H21F3N8O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID84973158
Molecular FormulaC21H21F3N8O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESCN(C)C(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C21H21F3N8O2/c1-31(2)20(34)18-16(9-32(30-18)10-21(22,23)24)29-19(33)17-15(27-13-7-25-11-26-8-13)6-5-14(28-17)12-3-4-12/h5-9,11-12,27H,3-4,10H2,1-2H3,(H,29,33)
InChIKeyWHLQVQFEOICMKT-UHFFFAOYSA-N
XLogP3.21
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 84973158) is 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is CN(C)C(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1.
What is the InChIKey of 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is WHLQVQFEOICMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2/c1-31(2)20(34)18-16(9-32(30-18)10-21(22,23)24)29-19(33)17-15(27-13-7-25-11-26-8-13)6-5-14(28-17)12-3-4-12/h5-9,11-12,27H,3-4,10H2,1-2H3,(H,29,33).
What are the key properties of 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 474.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 84973158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).