4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine

C30H32ClFN6O3S2 — CID 141316834

IUPAC4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine
SMILESCC1(S(=O)(=O)n2c(-c3cnn(CCN4CCOCC4)c3)cc3cccnc32)C=C(Cl)C(c2cnc(C3(F)CCC3)s2)=CC1
InChIInChI=1S/C30H32ClFN6O3S2/c1-29(8-5-23(24(31)17-29)26-19-34-28(42-26)30(32)6-3-7-30)43(39,40)38-25(16-21-4-2-9-33-27(21)38)22-18-35-37(20-22)11-10-36-12-14-41-15-13-36/h2,4-5,9,16-20H,3,6-8,10-15H2,1H3
InChIKeyQMAQELDZKLCPSL-UHFFFAOYSA-N
MW643.21 g/mol
LogP5.58
Rot. Bonds8

About 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 141316834) has the molecular formula C30H32ClFN6O3S2 and a molecular weight of 643.21 g/mol. Its IUPAC name is 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine
PubChem CID141316834
Molecular FormulaC30H32ClFN6O3S2
Molecular Weight643.21 g/mol
Exact Mass642.16
IUPAC Name4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine
SMILESCC1(S(=O)(=O)n2c(-c3cnn(CCN4CCOCC4)c3)cc3cccnc32)C=C(Cl)C(c2cnc(C3(F)CCC3)s2)=CC1
InChIInChI=1S/C30H32ClFN6O3S2/c1-29(8-5-23(24(31)17-29)26-19-34-28(42-26)30(32)6-3-7-30)43(39,40)38-25(16-21-4-2-9-33-27(21)38)22-18-35-37(20-22)11-10-36-12-14-41-15-13-36/h2,4-5,9,16-20H,3,6-8,10-15H2,1H3
InChIKeyQMAQELDZKLCPSL-UHFFFAOYSA-N
XLogP5.58
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.21
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine (CID 141316834) is 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine is CC1(S(=O)(=O)n2c(-c3cnn(CCN4CCOCC4)c3)cc3cccnc32)C=C(Cl)C(c2cnc(C3(F)CCC3)s2)=CC1.
What is the InChIKey of 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is QMAQELDZKLCPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O3S2/c1-29(8-5-23(24(31)17-29)26-19-34-28(42-26)30(32)6-3-7-30)43(39,40)38-25(16-21-4-2-9-33-27(21)38)22-18-35-37(20-22)11-10-36-12-14-41-15-13-36/h2,4-5,9,16-20H,3,6-8,10-15H2,1H3.
What are the key properties of 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 643.21 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-[3-chloro-4-[2-(1-fluorocyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 141316834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).