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

C19H18F3N9O2 — CID 54759653

IUPAC6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC(F)(F)F
InChIInChI=1S/C19H18F3N9O2/c1-23-18(33)15-13(7-27-31(15)8-19(20,21)22)30-17(32)14-16(28-11-4-24-9-25-5-11)26-6-12(29-14)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,23,33)(H,26,28)(H,30,32)
InChIKeyZCKXYSOPQFVGTC-UHFFFAOYSA-N
MW461.41 g/mol
LogP2.26
Rot. Bonds7

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

6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 54759653) has the molecular formula C19H18F3N9O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID54759653
Molecular FormulaC19H18F3N9O2
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC Name6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC(F)(F)F
InChIInChI=1S/C19H18F3N9O2/c1-23-18(33)15-13(7-27-31(15)8-19(20,21)22)30-17(32)14-16(28-11-4-24-9-25-5-11)26-6-12(29-14)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,23,33)(H,26,28)(H,30,32)
InChIKeyZCKXYSOPQFVGTC-UHFFFAOYSA-N
XLogP2.26
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 54759653) is 6-cyclopropyl-N-[5-(methylcarbamoyl)-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-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC(F)(F)F.
What is the InChIKey of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is ZCKXYSOPQFVGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N9O2/c1-23-18(33)15-13(7-27-31(15)8-19(20,21)22)30-17(32)14-16(28-11-4-24-9-25-5-11)26-6-12(29-14)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,23,33)(H,26,28)(H,30,32).
What are the key properties of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 461.41 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 54759653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).