(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine

C28H29F2N5O — CID 25227495

IUPAC(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3cn(C)c4cnccc34)CC2)cn1
InChIInChI=1S/C28H29F2N5O/c1-3-36-33-28(21-5-6-24(29)25(30)14-21)26-7-4-19(15-32-26)17-35-12-9-20(10-13-35)23-18-34(2)27-16-31-11-8-22(23)27/h4-8,11,14-16,18,20H,3,9-10,12-13,17H2,1-2H3/b33-28+
InChIKeyBURTVWDCEKVRQK-PJJLUWSFSA-N
MW489.57 g/mol
LogP5.41
Rot. Bonds7

About (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine

(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine (PubChem CID 25227495) has the molecular formula C28H29F2N5O and a molecular weight of 489.57 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
PubChem CID25227495
Molecular FormulaC28H29F2N5O
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3cn(C)c4cnccc34)CC2)cn1
InChIInChI=1S/C28H29F2N5O/c1-3-36-33-28(21-5-6-24(29)25(30)14-21)26-7-4-19(15-32-26)17-35-12-9-20(10-13-35)23-18-34(2)27-16-31-11-8-22(23)27/h4-8,11,14-16,18,20H,3,9-10,12-13,17H2,1-2H3/b33-28+
InChIKeyBURTVWDCEKVRQK-PJJLUWSFSA-N
XLogP5.41
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine (CID 25227495) is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3cn(C)c4cnccc34)CC2)cn1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The InChIKey is BURTVWDCEKVRQK-PJJLUWSFSA-N. The full InChI is InChI=1S/C28H29F2N5O/c1-3-36-33-28(21-5-6-24(29)25(30)14-21)26-7-4-19(15-32-26)17-35-12-9-20(10-13-35)23-18-34(2)27-16-31-11-8-22(23)27/h4-8,11,14-16,18,20H,3,9-10,12-13,17H2,1-2H3/b33-28+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine has a molecular weight of 489.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 25227495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).