6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde

C39H41FN4O6 — CID 167249615

IUPAC6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde
SMILESCC1(C)C=C(c2nc(-c3ccc(OCc4cccnc4N4CC[C@H](F)C4)c(C=O)c3O)ccc2COc2cccc(O)c2C=O)CC(C)(C)N1
InChIInChI=1S/C39H41FN4O6/c1-38(2)17-26(18-39(3,4)43-38)35-24(22-49-33-9-5-8-32(47)29(33)20-45)10-12-31(42-35)28-11-13-34(30(21-46)36(28)48)50-23-25-7-6-15-41-37(25)44-16-14-27(40)19-44/h5-13,15,17,20-21,27,43,47-48H,14,16,18-19,22-23H2,1-4H3/t27-/m0/s1
InChIKeyRVBFDMKQUGCHNR-MHZLTWQESA-N
MW680.78 g/mol
LogP6.82
Rot. Bonds11

About 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde

6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde (PubChem CID 167249615) has the molecular formula C39H41FN4O6 and a molecular weight of 680.78 g/mol. Its IUPAC name is 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde
PubChem CID167249615
Molecular FormulaC39H41FN4O6
Molecular Weight680.78 g/mol
Exact Mass680.30
IUPAC Name6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde
SMILESCC1(C)C=C(c2nc(-c3ccc(OCc4cccnc4N4CC[C@H](F)C4)c(C=O)c3O)ccc2COc2cccc(O)c2C=O)CC(C)(C)N1
InChIInChI=1S/C39H41FN4O6/c1-38(2)17-26(18-39(3,4)43-38)35-24(22-49-33-9-5-8-32(47)29(33)20-45)10-12-31(42-35)28-11-13-34(30(21-46)36(28)48)50-23-25-7-6-15-41-37(25)44-16-14-27(40)19-44/h5-13,15,17,20-21,27,43,47-48H,14,16,18-19,22-23H2,1-4H3/t27-/m0/s1
InChIKeyRVBFDMKQUGCHNR-MHZLTWQESA-N
XLogP6.82
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde?
The IUPAC name of 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde (CID 167249615) is 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde?
The canonical SMILES for 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde is CC1(C)C=C(c2nc(-c3ccc(OCc4cccnc4N4CC[C@H](F)C4)c(C=O)c3O)ccc2COc2cccc(O)c2C=O)CC(C)(C)N1.
What is the InChIKey of 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde?
The InChIKey is RVBFDMKQUGCHNR-MHZLTWQESA-N. The full InChI is InChI=1S/C39H41FN4O6/c1-38(2)17-26(18-39(3,4)43-38)35-24(22-49-33-9-5-8-32(47)29(33)20-45)10-12-31(42-35)28-11-13-34(30(21-46)36(28)48)50-23-25-7-6-15-41-37(25)44-16-14-27(40)19-44/h5-13,15,17,20-21,27,43,47-48H,14,16,18-19,22-23H2,1-4H3/t27-/m0/s1.
What are the key properties of 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde?
6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde has a molecular weight of 680.78 g/mol, XLogP of 6.82, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methoxy]-3-[5-[(2-formyl-3-hydroxyphenoxy)methyl]-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-pyridinyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 167249615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).