1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid

C19H20F5N7O2 — CID 139343986

IUPAC1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19F2N7.C2HF3O2/c18-16(19)12-10-26-13(8-23-15(26)9-22-12)17-21-5-3-14(24-17)25-6-1-2-11(20)4-7-25;3-2(4,5)1(6)7/h3,5,8-11,16H,1-2,4,6-7,20H2;(H,6,7)
InChIKeyHFACIIFITGCAES-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.07
Rot. Bonds3

About 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid

1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 139343986) has the molecular formula C19H20F5N7O2 and a molecular weight of 473.41 g/mol. Its IUPAC name is 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid
PubChem CID139343986
Molecular FormulaC19H20F5N7O2
Molecular Weight473.41 g/mol
Exact Mass473.16
IUPAC Name1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19F2N7.C2HF3O2/c18-16(19)12-10-26-13(8-23-15(26)9-22-12)17-21-5-3-14(24-17)25-6-1-2-11(20)4-7-25;3-2(4,5)1(6)7/h3,5,8-11,16H,1-2,4,6-7,20H2;(H,6,7)
InChIKeyHFACIIFITGCAES-UHFFFAOYSA-N
XLogP3.07
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid (CID 139343986) is 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid is NC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HFACIIFITGCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N7.C2HF3O2/c18-16(19)12-10-26-13(8-23-15(26)9-22-12)17-21-5-3-14(24-17)25-6-1-2-11(20)4-7-25;3-2(4,5)1(6)7/h3,5,8-11,16H,1-2,4,6-7,20H2;(H,6,7).
What are the key properties of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid?
1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 473.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139343986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).