ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol

C43H50N12O3 — CID 145028096

IUPACethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCC.CO.Cn1cc(-c2ccc3cnn(-c4ccnc(N5CCC(O)C5)c4)c3c2)cn1.Cn1cc(-c2ccc3cnn(-c4ccnc(N5CCOCC5)c4)c3c2)cn1
InChIInChI=1S/2C20H20N6O.C2H6.CH4O/c1-24-12-16(11-22-24)14-2-3-15-10-23-26(19(15)8-14)17-4-6-21-20(9-17)25-7-5-18(27)13-25;1-24-14-17(13-22-24)15-2-3-16-12-23-26(19(16)10-15)18-4-5-21-20(11-18)25-6-8-27-9-7-25;2*1-2/h2-4,6,8-12,18,27H,5,7,13H2,1H3;2-5,10-14H,6-9H2,1H3;1-2H3;2H,1H3
InChIKeyJESWJPJMBOTGCD-UHFFFAOYSA-N
MW782.95 g/mol
LogP5.68
Rot. Bonds6

About ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol

ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 145028096) has the molecular formula C43H50N12O3 and a molecular weight of 782.95 g/mol. Its IUPAC name is ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Nameethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
PubChem CID145028096
Molecular FormulaC43H50N12O3
Molecular Weight782.95 g/mol
Exact Mass782.41
IUPAC Nameethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCC.CO.Cn1cc(-c2ccc3cnn(-c4ccnc(N5CCC(O)C5)c4)c3c2)cn1.Cn1cc(-c2ccc3cnn(-c4ccnc(N5CCOCC5)c4)c3c2)cn1
InChIInChI=1S/2C20H20N6O.C2H6.CH4O/c1-24-12-16(11-22-24)14-2-3-15-10-23-26(19(15)8-14)17-4-6-21-20(9-17)25-7-5-18(27)13-25;1-24-14-17(13-22-24)15-2-3-16-12-23-26(19(16)10-15)18-4-5-21-20(11-18)25-6-8-27-9-7-25;2*1-2/h2-4,6,8-12,18,27H,5,7,13H2,1H3;2-5,10-14H,6-9H2,1H3;1-2H3;2H,1H3
InChIKeyJESWJPJMBOTGCD-UHFFFAOYSA-N
XLogP5.68
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol with MolForge

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Related Compounds

US10954240, Example 47
CID 118930313
(3R)-1-[6-[6-(1-ethylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]pyrrolidin-3-ol
CID 72715214
(3S)-1-[6-[6-(1-ethylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]pyrrolidin-3-ol
CID 89914263
US10954240, Example 3
CID 118930309
US10954240, Example 1
CID 118917375
US10954240, Example 19
CID 118917379
US10954240, Example 55
CID 118930236
US10954240, Example 67
CID 118930237
US10954240, Example 68
CID 118930245
US10954240, Example 44
CID 118930248
US10954240, Example 50
CID 118930273
US10954240, Example 48
CID 118930276

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol (CID 145028096) is ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol is CC.CO.Cn1cc(-c2ccc3cnn(-c4ccnc(N5CCC(O)C5)c4)c3c2)cn1.Cn1cc(-c2ccc3cnn(-c4ccnc(N5CCOCC5)c4)c3c2)cn1.
What is the InChIKey of ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is JESWJPJMBOTGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N6O.C2H6.CH4O/c1-24-12-16(11-22-24)14-2-3-15-10-23-26(19(15)8-14)17-4-6-21-20(9-17)25-7-5-18(27)13-25;1-24-14-17(13-22-24)15-2-3-16-12-23-26(19(16)10-15)18-4-5-21-20(11-18)25-6-8-27-9-7-25;2*1-2/h2-4,6,8-12,18,27H,5,7,13H2,1H3;2-5,10-14H,6-9H2,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 782.95 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 145028096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).