1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid

C21H29F3N6O4S — CID 155857002

IUPAC1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O2S.C2HF3O2/c1-3-23-10-11-25-17(15-12-21-22(2)14-15)13-20-18(25)19(23)6-8-24(9-7-19)28(26,27)16-4-5-16;3-2(4,5)1(6)7/h12-14,16H,3-11H2,1-2H3;(H,6,7)
InChIKeyJYQPNQYBDGNFSU-UHFFFAOYSA-N
MW518.56 g/mol
LogP2.04
Rot. Bonds4

About 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid

1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155857002) has the molecular formula C21H29F3N6O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155857002
Molecular FormulaC21H29F3N6O4S
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O2S.C2HF3O2/c1-3-23-10-11-25-17(15-12-21-22(2)14-15)13-20-18(25)19(23)6-8-24(9-7-19)28(26,27)16-4-5-16;3-2(4,5)1(6)7/h12-14,16H,3-11H2,1-2H3;(H,6,7)
InChIKeyJYQPNQYBDGNFSU-UHFFFAOYSA-N
XLogP2.04
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155857002) is 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid is CCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(S(=O)(=O)C1CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is JYQPNQYBDGNFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S.C2HF3O2/c1-3-23-10-11-25-17(15-12-21-22(2)14-15)13-20-18(25)19(23)6-8-24(9-7-19)28(26,27)16-4-5-16;3-2(4,5)1(6)7/h12-14,16H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 518.56 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).