6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C21H18F3N7O2 — CID 58548238

IUPAC6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H18F3N7O2/c1-25-19(32)14-6-12(21(22,23)24)4-5-15(14)31-20(33)17-18(29-13-7-26-10-27-8-13)28-9-16(30-17)11-2-3-11/h4-11H,2-3H2,1H3,(H,25,32)(H,28,29)(H,31,33)
InChIKeySHXLCRBJSGXRMG-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.52
Rot. Bonds6

About 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548238) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548238
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H18F3N7O2/c1-25-19(32)14-6-12(21(22,23)24)4-5-15(14)31-20(33)17-18(29-13-7-26-10-27-8-13)28-9-16(30-17)11-2-3-11/h4-11H,2-3H2,1H3,(H,25,32)(H,28,29)(H,31,33)
InChIKeySHXLCRBJSGXRMG-UHFFFAOYSA-N
XLogP3.52
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548238) is 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is SHXLCRBJSGXRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-25-19(32)14-6-12(21(22,23)24)4-5-15(14)31-20(33)17-18(29-13-7-26-10-27-8-13)28-9-16(30-17)11-2-3-11/h4-11H,2-3H2,1H3,(H,25,32)(H,28,29)(H,31,33).
What are the key properties of 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-(methylcarbamoyl)-4-(trifluoromethyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).