benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H31F3N6O3 — CID 118396214

IUPACbenzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(C(=O)OCc2ccccc2)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C31H31F3N6O3/c1-21-16-37(14-15-40(21)28(41)18-39-20-36-26-8-5-12-35-29(26)39)27-10-9-25(31(32,33)34)23-11-13-38(17-24(23)27)30(42)43-19-22-6-3-2-4-7-22/h2-10,12,20-21H,11,13-19H2,1H3/t21-/m1/s1
InChIKeyKZESRIIABRWSNI-OAQYLSRUSA-N
MW592.62 g/mol
LogP4.88
Rot. Bonds5

About benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118396214) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118396214
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC Namebenzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(C(=O)OCc2ccccc2)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C31H31F3N6O3/c1-21-16-37(14-15-40(21)28(41)18-39-20-36-26-8-5-12-35-29(26)39)27-10-9-25(31(32,33)34)23-11-13-38(17-24(23)27)30(42)43-19-22-6-3-2-4-7-22/h2-10,12,20-21H,11,13-19H2,1H3/t21-/m1/s1
InChIKeyKZESRIIABRWSNI-OAQYLSRUSA-N
XLogP4.88
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118396214) is benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(C(=O)OCc2ccccc2)CC3)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KZESRIIABRWSNI-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-21-16-37(14-15-40(21)28(41)18-39-20-36-26-8-5-12-35-29(26)39)27-10-9-25(31(32,33)34)23-11-13-38(17-24(23)27)30(42)43-19-22-6-3-2-4-7-22/h2-10,12,20-21H,11,13-19H2,1H3/t21-/m1/s1.
What are the key properties of benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 592.62 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118396214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).