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

C21H19F3N6O — CID 165415006

IUPAC6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)15-5-1-13(2-6-15)7-8-27-20(31)18-19(29-16-9-25-12-26-10-16)28-11-17(30-18)14-3-4-14/h1-2,5-6,9-12,14H,3-4,7-8H2,(H,27,31)(H,28,29)
InChIKeyNZXMDXOXLSODOA-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.88
Rot. Bonds7

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

6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide (PubChem CID 165415006) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
PubChem CID165415006
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)15-5-1-13(2-6-15)7-8-27-20(31)18-19(29-16-9-25-12-26-10-16)28-11-17(30-18)14-3-4-14/h1-2,5-6,9-12,14H,3-4,7-8H2,(H,27,31)(H,28,29)
InChIKeyNZXMDXOXLSODOA-UHFFFAOYSA-N
XLogP3.88
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide (CID 165415006) is 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide is O=C(NCCc1ccc(C(F)(F)F)cc1)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide?
The InChIKey is NZXMDXOXLSODOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)15-5-1-13(2-6-15)7-8-27-20(31)18-19(29-16-9-25-12-26-10-16)28-11-17(30-18)14-3-4-14/h1-2,5-6,9-12,14H,3-4,7-8H2,(H,27,31)(H,28,29).
What are the key properties of 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide?
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 165415006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).