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

C20H20F3N9O2 — CID 54759650

IUPAC6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CCC(F)(F)F
InChIInChI=1S/C20H20F3N9O2/c1-24-19(34)16-14(9-28-32(16)5-4-20(21,22)23)31-18(33)15-17(29-12-6-25-10-26-7-12)27-8-13(30-15)11-2-3-11/h6-11H,2-5H2,1H3,(H,24,34)(H,27,29)(H,31,33)
InChIKeyBBPYSJIDLJSYJL-UHFFFAOYSA-N
MW475.44 g/mol
LogP2.65
Rot. Bonds8

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

6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 54759650) has the molecular formula C20H20F3N9O2 and a molecular weight of 475.44 g/mol. Its IUPAC name is 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID54759650
Molecular FormulaC20H20F3N9O2
Molecular Weight475.44 g/mol
Exact Mass475.17
IUPAC Name6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CCC(F)(F)F
InChIInChI=1S/C20H20F3N9O2/c1-24-19(34)16-14(9-28-32(16)5-4-20(21,22)23)31-18(33)15-17(29-12-6-25-10-26-7-12)27-8-13(30-15)11-2-3-11/h6-11H,2-5H2,1H3,(H,24,34)(H,27,29)(H,31,33)
InChIKeyBBPYSJIDLJSYJL-UHFFFAOYSA-N
XLogP2.65
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 52.65
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-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 54759650) is 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CCC(F)(F)F.
What is the InChIKey of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is BBPYSJIDLJSYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N9O2/c1-24-19(34)16-14(9-28-32(16)5-4-20(21,22)23)31-18(33)15-17(29-12-6-25-10-26-7-12)27-8-13(30-15)11-2-3-11/h6-11H,2-5H2,1H3,(H,24,34)(H,27,29)(H,31,33).
What are the key properties of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 475.44 g/mol, XLogP of 2.65, 8 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-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 54759650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).