4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine

C21H25F2N5OS — CID 87673355

IUPAC4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
SMILESFC(F)n1cc(C2CN(S)c3ncc(C4=CCC(N5CCOCC5)CC4)cc32)cn1
InChIInChI=1S/C21H25F2N5OS/c22-21(23)27-12-16(11-25-27)19-13-28(30)20-18(19)9-15(10-24-20)14-1-3-17(4-2-14)26-5-7-29-8-6-26/h1,9-12,17,19,21,30H,2-8,13H2
InChIKeyNTZLTWUXCPSYFI-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.74
Rot. Bonds4

About 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine

4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine (PubChem CID 87673355) has the molecular formula C21H25F2N5OS and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine.

Molecular Properties

Compound Name4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
PubChem CID87673355
Molecular FormulaC21H25F2N5OS
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
SMILESFC(F)n1cc(C2CN(S)c3ncc(C4=CCC(N5CCOCC5)CC4)cc32)cn1
InChIInChI=1S/C21H25F2N5OS/c22-21(23)27-12-16(11-25-27)19-13-28(30)20-18(19)9-15(10-24-20)14-1-3-17(4-2-14)26-5-7-29-8-6-26/h1,9-12,17,19,21,30H,2-8,13H2
InChIKeyNTZLTWUXCPSYFI-UHFFFAOYSA-N
XLogP3.74
TPSA46.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 87675699
4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
CID 69050553
6-(4-morpholin-4-ylcyclohexen-1-yl)pyridin-3-amine
CID 86692452
4-[4-[1-methyl-3-(1H-pyrazol-4-yl)pyrazolo[5,4-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
CID 136646973
4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
CID 143731673
[(4S)-4-morpholin-4-ylcyclohexen-1-yl]boronic acid
CID 99906007
tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid
CID 156514346
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
CID 146854715
1-(5-cyclopropyl-2-pyridinyl)-5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]pyrazole-4-carboxamide;methanesulfonic acid
CID 86692564
1-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
CID 161209903
4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine;propane
CID 143731552
5-amino-2-(3-morpholin-4-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 63168667

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The IUPAC name of 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine (CID 87673355) is 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine.
What is the SMILES notation for 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The canonical SMILES for 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine is FC(F)n1cc(C2CN(S)c3ncc(C4=CCC(N5CCOCC5)CC4)cc32)cn1.
What is the InChIKey of 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The InChIKey is NTZLTWUXCPSYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5OS/c22-21(23)27-12-16(11-25-27)19-13-28(30)20-18(19)9-15(10-24-20)14-1-3-17(4-2-14)26-5-7-29-8-6-26/h1,9-12,17,19,21,30H,2-8,13H2.
What are the key properties of 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine has a molecular weight of 433.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine is sourced from PubChem (CID 87673355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).