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

C26H21Cl2F3N4O3S — CID 146494223

IUPAC[3,5-dichloro-4-[hydroxy-[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(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1
InChIInChI=1S/C26H21Cl2F3N4O3S/c1-14-11-19(26(29,30)31)33-24-16(14)12-18(35(24)39-15-5-3-2-4-6-15)23(36)20-17(27)13-32-22(21(20)28)25(37)34-7-9-38-10-8-34/h2-6,11-13,23,36H,7-10H2,1H3
InChIKeyBYBJVWUIBYWOIA-UHFFFAOYSA-N
MW597.45 g/mol
LogP6.17
Rot. Bonds5

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

[3,5-dichloro-4-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 146494223) has the molecular formula C26H21Cl2F3N4O3S and a molecular weight of 597.45 g/mol. Its IUPAC name is [3,5-dichloro-4-[hydroxy-[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-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
PubChem CID146494223
Molecular FormulaC26H21Cl2F3N4O3S
Molecular Weight597.45 g/mol
Exact Mass596.07
IUPAC Name[3,5-dichloro-4-[hydroxy-[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(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1
InChIInChI=1S/C26H21Cl2F3N4O3S/c1-14-11-19(26(29,30)31)33-24-16(14)12-18(35(24)39-15-5-3-2-4-6-15)23(36)20-17(27)13-32-22(21(20)28)25(37)34-7-9-38-10-8-34/h2-6,11-13,23,36H,7-10H2,1H3
InChIKeyBYBJVWUIBYWOIA-UHFFFAOYSA-N
XLogP6.17
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.45
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3,5-dichloro-4-[hydroxy-[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-[hydroxy-[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-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (CID 146494223) is [3,5-dichloro-4-[hydroxy-[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-[hydroxy-[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-[hydroxy-[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(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1.
What is the InChIKey of [3,5-dichloro-4-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is BYBJVWUIBYWOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O3S/c1-14-11-19(26(29,30)31)33-24-16(14)12-18(35(24)39-15-5-3-2-4-6-15)23(36)20-17(27)13-32-22(21(20)28)25(37)34-7-9-38-10-8-34/h2-6,11-13,23,36H,7-10H2,1H3.
What are the key properties of [3,5-dichloro-4-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
[3,5-dichloro-4-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 597.45 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 146494223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).