methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate

C37H32F3N7O4 — CID 175462308

IUPACmethyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1nc(C(F)(F)F)c(N[C@H]2CCc3c(-c4cccc5c4ccn5-c4nccc5cc(C=O)cnc45)cccc32)nc1OC
InChIInChI=1S/C37H32F3N7O4/c1-46(19-31(49)50-2)18-29-36(51-3)45-34(33(43-29)37(38,39)40)44-28-11-10-25-23(6-4-8-26(25)28)24-7-5-9-30-27(24)13-15-47(30)35-32-22(12-14-41-35)16-21(20-48)17-42-32/h4-9,12-17,20,28H,10-11,18-19H2,1-3H3,(H,44,45)/t28-/m0/s1
InChIKeyUKOIKLCPZZRFQH-NDEPHWFRSA-N
MW695.70 g/mol
LogP6.57
Rot. Bonds10

About methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate

methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate (PubChem CID 175462308) has the molecular formula C37H32F3N7O4 and a molecular weight of 695.70 g/mol. Its IUPAC name is methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate
PubChem CID175462308
Molecular FormulaC37H32F3N7O4
Molecular Weight695.70 g/mol
Exact Mass695.25
IUPAC Namemethyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1nc(C(F)(F)F)c(N[C@H]2CCc3c(-c4cccc5c4ccn5-c4nccc5cc(C=O)cnc45)cccc32)nc1OC
InChIInChI=1S/C37H32F3N7O4/c1-46(19-31(49)50-2)18-29-36(51-3)45-34(33(43-29)37(38,39)40)44-28-11-10-25-23(6-4-8-26(25)28)24-7-5-9-30-27(24)13-15-47(30)35-32-22(12-14-41-35)16-21(20-48)17-42-32/h4-9,12-17,20,28H,10-11,18-19H2,1-3H3,(H,44,45)/t28-/m0/s1
InChIKeyUKOIKLCPZZRFQH-NDEPHWFRSA-N
XLogP6.57
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.70
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate with MolForge

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Related Compounds

(3S)-1-[[5-[[(1S)-4-[3-[[3-[[[(2S,5S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 168155783
methyl 2-[[5-[[4-[1-[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate
CID 175462311
5-[[(1S)-4-[1-[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde
CID 175462317
5-[[4-[1-[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde
CID 175462318
(3S)-1-[[3-methoxy-5-[[(1S)-4-[2-methyl-3-[[3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-6-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175514107
trans-methyl (1S,3S)-3-[[5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-formylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl-methylamino]cyclopentane-1-carboxylate
CID 176064742
Methyl 4-[[5-[3-[3-[[2-(difluoromethyl)-7-formylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl-methylamino]cyclohexane-1-carboxylate
CID 176064824

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate (CID 175462308) is methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1nc(C(F)(F)F)c(N[C@H]2CCc3c(-c4cccc5c4ccn5-c4nccc5cc(C=O)cnc45)cccc32)nc1OC.
What is the InChIKey of methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate?
The InChIKey is UKOIKLCPZZRFQH-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H32F3N7O4/c1-46(19-31(49)50-2)18-29-36(51-3)45-34(33(43-29)37(38,39)40)44-28-11-10-25-23(6-4-8-26(25)28)24-7-5-9-30-27(24)13-15-47(30)35-32-22(12-14-41-35)16-21(20-48)17-42-32/h4-9,12-17,20,28H,10-11,18-19H2,1-3H3,(H,44,45)/t28-/m0/s1.
What are the key properties of methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate?
methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate has a molecular weight of 695.70 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(1S)-4-[1-(3-formyl-1,7-naphthyridin-8-yl)indol-4-yl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetate is sourced from PubChem (CID 175462308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).