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

C29H26F5N7O3 — CID 162667286

IUPAC4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c(F)c4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C29H26F5N7O3/c1-28(13-44-14-28)27(43)40-9-2-3-15(12-40)25-39-22(23-24(35)37-8-10-41(23)25)17-4-5-18(21(31)20(17)30)26(42)38-19-11-16(6-7-36-19)29(32,33)34/h4-8,10-11,15H,2-3,9,12-14H2,1H3,(H2,35,37)(H,36,38,42)/t15-/m1/s1
InChIKeyJRFPFHCOXJBYPH-OAHLLOKOSA-N
MW615.56 g/mol
LogP4.67
Rot. Bonds5

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

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162667286) has the molecular formula C29H26F5N7O3 and a molecular weight of 615.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID162667286
Molecular FormulaC29H26F5N7O3
Molecular Weight615.56 g/mol
Exact Mass615.20
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c(F)c4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C29H26F5N7O3/c1-28(13-44-14-28)27(43)40-9-2-3-15(12-40)25-39-22(23-24(35)37-8-10-41(23)25)17-4-5-18(21(31)20(17)30)26(42)38-19-11-16(6-7-36-19)29(32,33)34/h4-8,10-11,15H,2-3,9,12-14H2,1H3,(H2,35,37)(H,36,38,42)/t15-/m1/s1
InChIKeyJRFPFHCOXJBYPH-OAHLLOKOSA-N
XLogP4.67
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162667286) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c(F)c4F)c4c(N)nccn34)C2)COC1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JRFPFHCOXJBYPH-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H26F5N7O3/c1-28(13-44-14-28)27(43)40-9-2-3-15(12-40)25-39-22(23-24(35)37-8-10-41(23)25)17-4-5-18(21(31)20(17)30)26(42)38-19-11-16(6-7-36-19)29(32,33)34/h4-8,10-11,15H,2-3,9,12-14H2,1H3,(H2,35,37)(H,36,38,42)/t15-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 615.56 g/mol, XLogP of 4.67, 5 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)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2,3-difluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162667286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).