4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide

C31H32F3N7O4 — CID 71226239

IUPAC4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(OCC(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)C1(C)COC1
InChIInChI=1S/C31H32F3N7O4/c1-18-3-4-21(14-41(18)29(43)30(2)15-44-16-30)27-39-24(25-26(35)37-11-12-40(25)27)19-5-7-20(8-6-19)28(42)38-23-13-22(9-10-36-23)45-17-31(32,33)34/h5-13,18,21H,3-4,14-17H2,1-2H3,(H2,35,37)(H,36,38,42)/t18-,21+/m0/s1
InChIKeyHJVBQWNEEVHOKR-GHTZIAJQSA-N
MW623.64 g/mol
LogP4.70
Rot. Bonds7

About 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide (PubChem CID 71226239) has the molecular formula C31H32F3N7O4 and a molecular weight of 623.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide
PubChem CID71226239
Molecular FormulaC31H32F3N7O4
Molecular Weight623.64 g/mol
Exact Mass623.25
IUPAC Name4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide
SMILESC[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(OCC(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)C1(C)COC1
InChIInChI=1S/C31H32F3N7O4/c1-18-3-4-21(14-41(18)29(43)30(2)15-44-16-30)27-39-24(25-26(35)37-11-12-40(25)27)19-5-7-20(8-6-19)28(42)38-23-13-22(9-10-36-23)45-17-31(32,33)34/h5-13,18,21H,3-4,14-17H2,1-2H3,(H2,35,37)(H,36,38,42)/t18-,21+/m0/s1
InChIKeyHJVBQWNEEVHOKR-GHTZIAJQSA-N
XLogP4.70
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide (CID 71226239) is 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide is C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(OCC(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)C1(C)COC1.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide?
The InChIKey is HJVBQWNEEVHOKR-GHTZIAJQSA-N. The full InChI is InChI=1S/C31H32F3N7O4/c1-18-3-4-21(14-41(18)29(43)30(2)15-44-16-30)27-39-24(25-26(35)37-11-12-40(25)27)19-5-7-20(8-6-19)28(42)38-23-13-22(9-10-36-23)45-17-31(32,33)34/h5-13,18,21H,3-4,14-17H2,1-2H3,(H2,35,37)(H,36,38,42)/t18-,21+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide has a molecular weight of 623.64 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,6S)-6-methyl-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzamide is sourced from PubChem (CID 71226239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).