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

C33H25F3N6O3 — CID 175462317

IUPAC5-[[(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
SMILESCOc1nc(N[C@H]2CCc3c(-c4cccc5c4ccn5-c4nccc5cc(CO)cnc45)cccc32)c(C(F)(F)F)nc1C=O
InChIInChI=1S/C33H25F3N6O3/c1-45-32-26(17-44)39-29(33(34,35)36)30(41-32)40-25-9-8-22-20(4-2-6-23(22)25)21-5-3-7-27-24(21)11-13-42(27)31-28-19(10-12-37-31)14-18(16-43)15-38-28/h2-7,10-15,17,25,43H,8-9,16H2,1H3,(H,40,41)/t25-/m0/s1
InChIKeyBFKTYSOVFBZQNA-VWLOTQADSA-N
MW610.60 g/mol
LogP6.46
Rot. Bonds7

About 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

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 (PubChem CID 175462317) has the molecular formula C33H25F3N6O3 and a molecular weight of 610.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID175462317
Molecular FormulaC33H25F3N6O3
Molecular Weight610.60 g/mol
Exact Mass610.19
IUPAC Name5-[[(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
SMILESCOc1nc(N[C@H]2CCc3c(-c4cccc5c4ccn5-c4nccc5cc(CO)cnc45)cccc32)c(C(F)(F)F)nc1C=O
InChIInChI=1S/C33H25F3N6O3/c1-45-32-26(17-44)39-29(33(34,35)36)30(41-32)40-25-9-8-22-20(4-2-6-23(22)25)21-5-3-7-27-24(21)11-13-42(27)31-28-19(10-12-37-31)14-18(16-43)15-38-28/h2-7,10-15,17,25,43H,8-9,16H2,1H3,(H,40,41)/t25-/m0/s1
InChIKeyBFKTYSOVFBZQNA-VWLOTQADSA-N
XLogP6.46
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N[C@H]2CCc3c(-c4cccc5c4ccn5-c4nccc5cc(CO)cnc45)cccc32)c(C(F)(F)F)nc1C=O.
What is the InChIKey of 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?
The InChIKey is BFKTYSOVFBZQNA-VWLOTQADSA-N. The full InChI is InChI=1S/C33H25F3N6O3/c1-45-32-26(17-44)39-29(33(34,35)36)30(41-32)40-25-9-8-22-20(4-2-6-23(22)25)21-5-3-7-27-24(21)11-13-42(27)31-28-19(10-12-37-31)14-18(16-43)15-38-28/h2-7,10-15,17,25,43H,8-9,16H2,1H3,(H,40,41)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 610.60 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175462317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).