4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

C58H49F2N11O2 — CID 158794791

IUPAC4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESFc1cc2c(cc1-c1ccn[nH]1)C(c1ccnc(N3CCOCC3)c1)=NC2.Fc1cc2c(cc1-c1ccn[nH]1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H31FN6O.C20H18FN5O/c39-33-26-35-32(25-31(33)34-17-19-41-42-34)37(27-16-18-40-36(24-27)44-20-22-46-23-21-44)43-45(35)38(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30;21-17-9-14-12-23-20(15(14)11-16(17)18-2-4-24-25-18)13-1-3-22-19(10-13)26-5-7-27-8-6-26/h1-19,24-26H,20-23H2,(H,41,42);1-4,9-11H,5-8,12H2,(H,24,25)
InChIKeyISSRDMAKASFIPR-UHFFFAOYSA-N
MW970.10 g/mol
LogP10.10
Rot. Bonds10

About 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 158794791) has the molecular formula C58H49F2N11O2 and a molecular weight of 970.10 g/mol. Its IUPAC name is 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
PubChem CID158794791
Molecular FormulaC58H49F2N11O2
Molecular Weight970.10 g/mol
Exact Mass969.40
IUPAC Name4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESFc1cc2c(cc1-c1ccn[nH]1)C(c1ccnc(N3CCOCC3)c1)=NC2.Fc1cc2c(cc1-c1ccn[nH]1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H31FN6O.C20H18FN5O/c39-33-26-35-32(25-31(33)34-17-19-41-42-34)37(27-16-18-40-36(24-27)44-20-22-46-23-21-44)43-45(35)38(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30;21-17-9-14-12-23-20(15(14)11-16(17)18-2-4-24-25-18)13-1-3-22-19(10-13)26-5-7-27-8-6-26/h1-19,24-26H,20-23H2,(H,41,42);1-4,9-11H,5-8,12H2,(H,24,25)
InChIKeyISSRDMAKASFIPR-UHFFFAOYSA-N
XLogP10.10
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.10
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine with MolForge

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Related Compounds

(1R,4R)-5-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorobenzyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 49837090
9-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorobenzyl)-3,7-dioxa-9-azabicyclo[3.3.1]nonane
CID 49837198
4-(4-(5-(1-Methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)pyridin-2-yl)morpholine
CID 90401078
(1S,4S)-5-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorobenzyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 49837089
4-[4-(5-pyridazin-3-yl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 90400634
US10435405, Example 117
CID 134328059
US11453683, Example 257
CID 156124865
(2R,6S)-2,6-dimethyl-4-[4-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
CID 90401082
4-[4-(1H-indazol-6-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 71520767
4-[4-(1H-indazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 71520768
4-[4-(1H-indazol-4-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 71520770
4-[4-(1H-indazol-7-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 71520868

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 158794791) is 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is Fc1cc2c(cc1-c1ccn[nH]1)C(c1ccnc(N3CCOCC3)c1)=NC2.Fc1cc2c(cc1-c1ccn[nH]1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is ISSRDMAKASFIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN6O.C20H18FN5O/c39-33-26-35-32(25-31(33)34-17-19-41-42-34)37(27-16-18-40-36(24-27)44-20-22-46-23-21-44)43-45(35)38(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30;21-17-9-14-12-23-20(15(14)11-16(17)18-2-4-24-25-18)13-1-3-22-19(10-13)26-5-7-27-8-6-26/h1-19,24-26H,20-23H2,(H,41,42);1-4,9-11H,5-8,12H2,(H,24,25).
What are the key properties of 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 970.10 g/mol, XLogP of 10.10, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-fluoro-6-(1H-pyrazol-5-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 158794791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).