4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

C21H29N5OS — CID 87675699

IUPAC4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCn1cc(C2CN(S)c3ncc(C4CCC(N5CCOCC5)CC4)cc32)cn1
InChIInChI=1S/C21H29N5OS/c1-24-13-17(12-23-24)20-14-26(28)21-19(20)10-16(11-22-21)15-2-4-18(5-3-15)25-6-8-27-9-7-25/h10-13,15,18,20,28H,2-9,14H2,1H3
InChIKeyDUQVMZIRFAOXGZ-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.97
Rot. Bonds3

About 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 87675699) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID87675699
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESCn1cc(C2CN(S)c3ncc(C4CCC(N5CCOCC5)CC4)cc32)cn1
InChIInChI=1S/C21H29N5OS/c1-24-13-17(12-23-24)20-14-26(28)21-19(20)10-16(11-22-21)15-2-4-18(5-3-15)25-6-8-27-9-7-25/h10-13,15,18,20,28H,2-9,14H2,1H3
InChIKeyDUQVMZIRFAOXGZ-UHFFFAOYSA-N
XLogP2.97
TPSA46.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 87675699) is 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is Cn1cc(C2CN(S)c3ncc(C4CCC(N5CCOCC5)CC4)cc32)cn1.
What is the InChIKey of 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The InChIKey is DUQVMZIRFAOXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-24-13-17(12-23-24)20-14-26(28)21-19(20)10-16(11-22-21)15-2-4-18(5-3-15)25-6-8-27-9-7-25/h10-13,15,18,20,28H,2-9,14H2,1H3.
What are the key properties of 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 399.56 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 87675699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).