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

C29H27F4N7O3 — CID 71226207

IUPAC4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C29H27F4N7O3/c1-28(14-43-15-28)27(42)39-9-2-3-17(13-39)25-38-22(23-24(34)36-8-10-40(23)25)19-5-4-16(11-20(19)30)26(41)37-21-12-18(6-7-35-21)29(31,32)33/h4-8,10-12,17H,2-3,9,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t17-/m1/s1
InChIKeyXYFZVVYVIFJBIS-QGZVFWFLSA-N
MW597.57 g/mol
LogP4.53
Rot. Bonds5

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71226207) has the molecular formula C29H27F4N7O3 and a molecular weight of 597.57 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]-3-fluoro-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71226207
Molecular FormulaC29H27F4N7O3
Molecular Weight597.57 g/mol
Exact Mass597.21
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C29H27F4N7O3/c1-28(14-43-15-28)27(42)39-9-2-3-17(13-39)25-38-22(23-24(34)36-8-10-40(23)25)19-5-4-16(11-20(19)30)26(41)37-21-12-18(6-7-35-21)29(31,32)33/h4-8,10-12,17H,2-3,9,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t17-/m1/s1
InChIKeyXYFZVVYVIFJBIS-QGZVFWFLSA-N
XLogP4.53
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.57
LogP ≤ 54.53
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]-3-fluoro-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71226207) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-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)-1-(3-methyloxetane-3-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)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XYFZVVYVIFJBIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27F4N7O3/c1-28(14-43-15-28)27(42)39-9-2-3-17(13-39)25-38-22(23-24(34)36-8-10-40(23)25)19-5-4-16(11-20(19)30)26(41)37-21-12-18(6-7-35-21)29(31,32)33/h4-8,10-12,17H,2-3,9,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t17-/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]-3-fluoro-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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 597.57 g/mol, XLogP of 4.53, 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]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71226207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).