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

C29H25F3N8O2 — CID 71227817

IUPAC4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C29H25F3N8O2/c30-29(31,32)20-7-10-35-21(14-20)37-26(41)18-5-3-17(4-6-18)22-23-24(34)36-11-13-40(23)25(38-22)19-2-1-12-39(15-19)27(42)28(16-33)8-9-28/h3-7,10-11,13-14,19H,1-2,8-9,12,15H2,(H2,34,36)(H,35,37,41)/t19-/m1/s1
InChIKeyJPFIRBLMVXFWFC-LJQANCHMSA-N
MW574.57 g/mol
LogP4.65
Rot. Bonds5

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

4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71227817) has the molecular formula C29H25F3N8O2 and a molecular weight of 574.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71227817
Molecular FormulaC29H25F3N8O2
Molecular Weight574.57 g/mol
Exact Mass574.21
IUPAC Name4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C29H25F3N8O2/c30-29(31,32)20-7-10-35-21(14-20)37-26(41)18-5-3-17(4-6-18)22-23-24(34)36-11-13-40(23)25(38-22)19-2-1-12-39(15-19)27(42)28(16-33)8-9-28/h3-7,10-11,13-14,19H,1-2,8-9,12,15H2,(H2,34,36)(H,35,37,41)/t19-/m1/s1
InChIKeyJPFIRBLMVXFWFC-LJQANCHMSA-N
XLogP4.65
TPSA142.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.57
LogP ≤ 54.65
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-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71227817) is 4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-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)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N#CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)CC1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JPFIRBLMVXFWFC-LJQANCHMSA-N. The full InChI is InChI=1S/C29H25F3N8O2/c30-29(31,32)20-7-10-35-21(14-20)37-26(41)18-5-3-17(4-6-18)22-23-24(34)36-11-13-40(23)25(38-22)19-2-1-12-39(15-19)27(42)28(16-33)8-9-28/h3-7,10-11,13-14,19H,1-2,8-9,12,15H2,(H2,34,36)(H,35,37,41)/t19-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R)-1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 574.57 g/mol, XLogP of 4.65, 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-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71227817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).