[4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid

C28H30F3N5O4 — CID 155855131

IUPAC[4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-n2ccc(-c3cc(C(=O)N4CCC(N(C)C)CC4)c4ccccn34)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N5O2.C2HF3O2/c1-28(2)19-11-15-29(16-12-19)26(32)22-18-25(30-14-5-4-6-24(22)30)23-13-17-31(27-23)20-7-9-21(33-3)10-8-20;3-2(4,5)1(6)7/h4-10,13-14,17-19H,11-12,15-16H2,1-3H3;(H,6,7)
InChIKeyXHNLRYNCRBPLHH-UHFFFAOYSA-N
MW557.57 g/mol
LogP4.60
Rot. Bonds5

About [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid

[4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155855131) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155855131
Molecular FormulaC28H30F3N5O4
Molecular Weight557.57 g/mol
Exact Mass557.22
IUPAC Name[4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-n2ccc(-c3cc(C(=O)N4CCC(N(C)C)CC4)c4ccccn34)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N5O2.C2HF3O2/c1-28(2)19-11-15-29(16-12-19)26(32)22-18-25(30-14-5-4-6-24(22)30)23-13-17-31(27-23)20-7-9-21(33-3)10-8-20;3-2(4,5)1(6)7/h4-10,13-14,17-19H,11-12,15-16H2,1-3H3;(H,6,7)
InChIKeyXHNLRYNCRBPLHH-UHFFFAOYSA-N
XLogP4.60
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 155855131) is [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(-n2ccc(-c3cc(C(=O)N4CCC(N(C)C)CC4)c4ccccn34)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XHNLRYNCRBPLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.C2HF3O2/c1-28(2)19-11-15-29(16-12-19)26(32)22-18-25(30-14-5-4-6-24(22)30)23-13-17-31(27-23)20-7-9-21(33-3)10-8-20;3-2(4,5)1(6)7/h4-10,13-14,17-19H,11-12,15-16H2,1-3H3;(H,6,7).
What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 557.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).