4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H23F3N8O — CID 76902181

IUPAC4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1ncc2c1CCC[C@@H]2c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23F3N8O/c1-37-20-4-2-3-18(19(20)14-34-37)25-36-22(23-24(31)33-11-12-38(23)25)15-5-7-16(8-6-15)26(39)35-21-13-17(9-10-32-21)27(28,29)30/h5-14,18H,2-4H2,1H3,(H2,31,33)(H,32,35,39)/t18-/m0/s1
InChIKeyGBTGVZYIPISXRS-SFHVURJKSA-N
MW532.53 g/mol
LogP4.85
Rot. Bonds4

About 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76902181) has the molecular formula C27H23F3N8O and a molecular weight of 532.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76902181
Molecular FormulaC27H23F3N8O
Molecular Weight532.53 g/mol
Exact Mass532.19
IUPAC Name4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1ncc2c1CCC[C@@H]2c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23F3N8O/c1-37-20-4-2-3-18(19(20)14-34-37)25-36-22(23-24(31)33-11-12-38(23)25)15-5-7-16(8-6-15)26(39)35-21-13-17(9-10-32-21)27(28,29)30/h5-14,18H,2-4H2,1H3,(H2,31,33)(H,32,35,39)/t18-/m0/s1
InChIKeyGBTGVZYIPISXRS-SFHVURJKSA-N
XLogP4.85
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-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-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76902181) is 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cn1ncc2c1CCC[C@@H]2c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is GBTGVZYIPISXRS-SFHVURJKSA-N. The full InChI is InChI=1S/C27H23F3N8O/c1-37-20-4-2-3-18(19(20)14-34-37)25-36-22(23-24(31)33-11-12-38(23)25)15-5-7-16(8-6-15)26(39)35-21-13-17(9-10-32-21)27(28,29)30/h5-14,18H,2-4H2,1H3,(H2,31,33)(H,32,35,39)/t18-/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 532.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76902181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).