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

C27H23F3N8O2 — CID 76853159

IUPAC4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1ncc2c1CCC[C@@]2(O)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23F3N8O2/c1-37-19-3-2-9-26(40,18(19)14-34-37)25-36-21(22-23(31)33-11-12-38(22)25)15-4-6-16(7-5-15)24(39)35-20-13-17(8-10-32-20)27(28,29)30/h4-8,10-14,40H,2-3,9H2,1H3,(H2,31,33)(H,32,35,39)/t26-/m0/s1
InChIKeyPCQWPENTDOIZBE-SANMLTNESA-N
MW548.53 g/mol
LogP3.95
Rot. Bonds4

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

4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76853159) has the molecular formula C27H23F3N8O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76853159
Molecular FormulaC27H23F3N8O2
Molecular Weight548.53 g/mol
Exact Mass548.19
IUPAC Name4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCn1ncc2c1CCC[C@@]2(O)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H23F3N8O2/c1-37-19-3-2-9-26(40,18(19)14-34-37)25-36-21(22-23(31)33-11-12-38(22)25)15-4-6-16(7-5-15)24(39)35-20-13-17(8-10-32-20)27(28,29)30/h4-8,10-14,40H,2-3,9H2,1H3,(H2,31,33)(H,32,35,39)/t26-/m0/s1
InChIKeyPCQWPENTDOIZBE-SANMLTNESA-N
XLogP3.95
TPSA136.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-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)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76853159) is 4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-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)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cn1ncc2c1CCC[C@@]2(O)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PCQWPENTDOIZBE-SANMLTNESA-N. The full InChI is InChI=1S/C27H23F3N8O2/c1-37-19-3-2-9-26(40,18(19)14-34-37)25-36-21(22-23(31)33-11-12-38(22)25)15-4-6-16(7-5-15)24(39)35-20-13-17(8-10-32-20)27(28,29)30/h4-8,10-14,40H,2-3,9H2,1H3,(H2,31,33)(H,32,35,39)/t26-/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 548.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76853159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).