6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C22H24F3N9O3 — CID 54759652

IUPAC6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCC(C)(O)CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC(F)(F)F
InChIInChI=1S/C22H24F3N9O3/c1-21(2,37)9-29-20(36)17-15(8-30-34(17)10-22(23,24)25)33-19(35)16-18(31-13-5-26-11-27-6-13)28-7-14(32-16)12-3-4-12/h5-8,11-12,37H,3-4,9-10H2,1-2H3,(H,28,31)(H,29,36)(H,33,35)
InChIKeyREDUHRPZIRJLCS-UHFFFAOYSA-N
MW519.49 g/mol
LogP2.40
Rot. Bonds9

About 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 54759652) has the molecular formula C22H24F3N9O3 and a molecular weight of 519.49 g/mol. Its IUPAC name is 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID54759652
Molecular FormulaC22H24F3N9O3
Molecular Weight519.49 g/mol
Exact Mass519.20
IUPAC Name6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCC(C)(O)CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC(F)(F)F
InChIInChI=1S/C22H24F3N9O3/c1-21(2,37)9-29-20(36)17-15(8-30-34(17)10-22(23,24)25)33-19(35)16-18(31-13-5-26-11-27-6-13)28-7-14(32-16)12-3-4-12/h5-8,11-12,37H,3-4,9-10H2,1-2H3,(H,28,31)(H,29,36)(H,33,35)
InChIKeyREDUHRPZIRJLCS-UHFFFAOYSA-N
XLogP2.40
TPSA159.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 54759652) is 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CC(C)(O)CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC(F)(F)F.
What is the InChIKey of 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is REDUHRPZIRJLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N9O3/c1-21(2,37)9-29-20(36)17-15(8-30-34(17)10-22(23,24)25)33-19(35)16-18(31-13-5-26-11-27-6-13)28-7-14(32-16)12-3-4-12/h5-8,11-12,37H,3-4,9-10H2,1-2H3,(H,28,31)(H,29,36)(H,33,35).
What are the key properties of 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 519.49 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 54759652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).