4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H32F3N7O3 — CID 71222841

IUPAC4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CC[C@@H]1C
InChIInChI=1S/C30H32F3N7O3/c1-3-43-15-11-24(41)40-17-21(5-4-18(40)2)28-38-25(26-27(34)36-13-14-39(26)28)19-6-8-20(9-7-19)29(42)37-23-16-22(10-12-35-23)30(31,32)33/h6-10,12-14,16,18,21H,3-5,11,15,17H2,1-2H3,(H2,34,36)(H,35,37,42)/t18-,21+/m0/s1
InChIKeyMCTZMDXMOFFFKF-GHTZIAJQSA-N
MW595.63 g/mol
LogP5.17
Rot. Bonds8

About 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222841) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222841
Molecular FormulaC30H32F3N7O3
Molecular Weight595.63 g/mol
Exact Mass595.25
IUPAC Name4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CC[C@@H]1C
InChIInChI=1S/C30H32F3N7O3/c1-3-43-15-11-24(41)40-17-21(5-4-18(40)2)28-38-25(26-27(34)36-13-14-39(26)28)19-6-8-20(9-7-19)29(42)37-23-16-22(10-12-35-23)30(31,32)33/h6-10,12-14,16,18,21H,3-5,11,15,17H2,1-2H3,(H2,34,36)(H,35,37,42)/t18-,21+/m0/s1
InChIKeyMCTZMDXMOFFFKF-GHTZIAJQSA-N
XLogP5.17
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222841) is 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CC[C@@H]1C.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MCTZMDXMOFFFKF-GHTZIAJQSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-3-43-15-11-24(41)40-17-21(5-4-18(40)2)28-38-25(26-27(34)36-13-14-39(26)28)19-6-8-20(9-7-19)29(42)37-23-16-22(10-12-35-23)30(31,32)33/h6-10,12-14,16,18,21H,3-5,11,15,17H2,1-2H3,(H2,34,36)(H,35,37,42)/t18-,21+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 595.63 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,6S)-1-(3-ethoxypropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).