4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

C28H26F3N7O2 — CID 71036102

IUPAC4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESCn1c(-c2nc(C3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)n3ccnc(N)c23)cc2ccccc21
InChIInChI=1S/C28H26F3N7O2/c1-36-21-5-3-2-4-18(21)16-22(36)23-24-25(32)33-12-15-38(24)26(35-23)17-10-13-37(14-11-17)27(39)34-19-6-8-20(9-7-19)40-28(29,30)31/h2-9,12,15-17H,10-11,13-14H2,1H3,(H2,32,33)(H,34,39)
InChIKeyNBDKQNYZOVXBRK-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.78
Rot. Bonds4

About 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (PubChem CID 71036102) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
PubChem CID71036102
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESCn1c(-c2nc(C3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)n3ccnc(N)c23)cc2ccccc21
InChIInChI=1S/C28H26F3N7O2/c1-36-21-5-3-2-4-18(21)16-22(36)23-24-25(32)33-12-15-38(24)26(35-23)17-10-13-37(14-11-17)27(39)34-19-6-8-20(9-7-19)40-28(29,30)31/h2-9,12,15-17H,10-11,13-14H2,1H3,(H2,32,33)(H,34,39)
InChIKeyNBDKQNYZOVXBRK-UHFFFAOYSA-N
XLogP5.78
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (CID 71036102) is 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is Cn1c(-c2nc(C3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)n3ccnc(N)c23)cc2ccccc21.
What is the InChIKey of 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The InChIKey is NBDKQNYZOVXBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-36-21-5-3-2-4-18(21)16-22(36)23-24-25(32)33-12-15-38(24)26(35-23)17-10-13-37(14-11-17)27(39)34-19-6-8-20(9-7-19)40-28(29,30)31/h2-9,12,15-17H,10-11,13-14H2,1H3,(H2,32,33)(H,34,39).
What are the key properties of 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 71036102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).