4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H24F3N9O — CID 76901788

IUPAC4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@H]3CCCn4c(C5CC5)nnc43)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H24F3N9O/c29-28(30,31)18-9-10-33-20(14-18)35-27(41)17-7-3-15(4-8-17)21-22-23(32)34-11-13-39(22)25(36-21)19-2-1-12-40-24(16-5-6-16)37-38-26(19)40/h3-4,7-11,13-14,16,19H,1-2,5-6,12H2,(H2,32,34)(H,33,35,41)/t19-/m1/s1
InChIKeyYKZGZLMQSDUAJP-LJQANCHMSA-N
MW559.56 g/mol
LogP5.04
Rot. Bonds5

About 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76901788) has the molecular formula C28H24F3N9O and a molecular weight of 559.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76901788
Molecular FormulaC28H24F3N9O
Molecular Weight559.56 g/mol
Exact Mass559.21
IUPAC Name4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@H]3CCCn4c(C5CC5)nnc43)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C28H24F3N9O/c29-28(30,31)18-9-10-33-20(14-18)35-27(41)17-7-3-15(4-8-17)21-22-23(32)34-11-13-39(22)25(36-21)19-2-1-12-40-24(16-5-6-16)37-38-26(19)40/h3-4,7-11,13-14,16,19H,1-2,5-6,12H2,(H2,32,34)(H,33,35,41)/t19-/m1/s1
InChIKeyYKZGZLMQSDUAJP-LJQANCHMSA-N
XLogP5.04
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76901788) is 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@H]3CCCn4c(C5CC5)nnc43)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YKZGZLMQSDUAJP-LJQANCHMSA-N. The full InChI is InChI=1S/C28H24F3N9O/c29-28(30,31)18-9-10-33-20(14-18)35-27(41)17-7-3-15(4-8-17)21-22-23(32)34-11-13-39(22)25(36-21)19-2-1-12-40-24(16-5-6-16)37-38-26(19)40/h3-4,7-11,13-14,16,19H,1-2,5-6,12H2,(H2,32,34)(H,33,35,41)/t19-/m1/s1.
What are the key properties of 4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 559.56 g/mol, XLogP of 5.04, 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-[(8R)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76901788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).