[3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone

C26H20Cl3F3N4O2S — CID 146494104

IUPAC[3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1
InChIInChI=1S/C26H20Cl3F3N4O2S/c1-14-11-19(26(30,31)32)34-24-16(14)12-18(36(24)39-15-5-3-2-4-6-15)21(28)20-17(27)13-33-23(22(20)29)25(37)35-7-9-38-10-8-35/h2-6,11-13,21H,7-10H2,1H3
InChIKeyMNDNGRJBPMUDHT-UHFFFAOYSA-N
MW615.89 g/mol
LogP7.42
Rot. Bonds5

About [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone

[3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 146494104) has the molecular formula C26H20Cl3F3N4O2S and a molecular weight of 615.89 g/mol. Its IUPAC name is [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
PubChem CID146494104
Molecular FormulaC26H20Cl3F3N4O2S
Molecular Weight615.89 g/mol
Exact Mass614.03
IUPAC Name[3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1
InChIInChI=1S/C26H20Cl3F3N4O2S/c1-14-11-19(26(30,31)32)34-24-16(14)12-18(36(24)39-15-5-3-2-4-6-15)21(28)20-17(27)13-33-23(22(20)29)25(37)35-7-9-38-10-8-35/h2-6,11-13,21H,7-10H2,1H3
InChIKeyMNDNGRJBPMUDHT-UHFFFAOYSA-N
XLogP7.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.89
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (CID 146494104) is [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone is Cc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1.
What is the InChIKey of [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is MNDNGRJBPMUDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3F3N4O2S/c1-14-11-19(26(30,31)32)34-24-16(14)12-18(36(24)39-15-5-3-2-4-6-15)21(28)20-17(27)13-33-23(22(20)29)25(37)35-7-9-38-10-8-35/h2-6,11-13,21H,7-10H2,1H3.
What are the key properties of [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
[3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 615.89 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 146494104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).