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

C30H26F4N8O3 — CID 162662103

IUPAC4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1oncc1C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIInChI=1S/C30H26F4N8O3/c1-15-3-4-18(14-42(15)29(44)21-13-38-45-16(21)2)27-40-24(25-26(35)37-9-10-41(25)27)20-6-5-17(11-22(20)31)28(43)39-23-12-19(7-8-36-23)30(32,33)34/h5-13,15,18H,3-4,14H2,1-2H3,(H2,35,37)(H,36,39,43)/t15-,18+/m0/s1
InChIKeyQJTRQQWAHUHDLU-MAUKXSAKSA-N
MW622.58 g/mol
LogP5.49
Rot. Bonds5

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

4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162662103) has the molecular formula C30H26F4N8O3 and a molecular weight of 622.58 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162662103
Molecular FormulaC30H26F4N8O3
Molecular Weight622.58 g/mol
Exact Mass622.21
IUPAC Name4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1oncc1C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIInChI=1S/C30H26F4N8O3/c1-15-3-4-18(14-42(15)29(44)21-13-38-45-16(21)2)27-40-24(25-26(35)37-9-10-41(25)27)20-6-5-17(11-22(20)31)28(43)39-23-12-19(7-8-36-23)30(32,33)34/h5-13,15,18H,3-4,14H2,1-2H3,(H2,35,37)(H,36,39,43)/t15-,18+/m0/s1
InChIKeyQJTRQQWAHUHDLU-MAUKXSAKSA-N
XLogP5.49
TPSA144.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 55.49
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-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162662103) is 4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1oncc1C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C.
What is the InChIKey of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is QJTRQQWAHUHDLU-MAUKXSAKSA-N. The full InChI is InChI=1S/C30H26F4N8O3/c1-15-3-4-18(14-42(15)29(44)21-13-38-45-16(21)2)27-40-24(25-26(35)37-9-10-41(25)27)20-6-5-17(11-22(20)31)28(43)39-23-12-19(7-8-36-23)30(32,33)34/h5-13,15,18H,3-4,14H2,1-2H3,(H2,35,37)(H,36,39,43)/t15-,18+/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,6S)-6-methyl-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 622.58 g/mol, XLogP of 5.49, 5 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-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162662103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).