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

C26H21Cl2F3N4O2S — CID 146493955

IUPAC[3,5-dichloro-4-[[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(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1
InChIInChI=1S/C26H21Cl2F3N4O2S/c1-15-11-21(26(29,30)31)33-24-18(15)12-16(35(24)38-17-5-3-2-4-6-17)13-19-20(27)14-32-23(22(19)28)25(36)34-7-9-37-10-8-34/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyUDVGXJWTXDYWCM-UHFFFAOYSA-N
MW581.45 g/mol
LogP6.68
Rot. Bonds5

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

[3,5-dichloro-4-[[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 146493955) has the molecular formula C26H21Cl2F3N4O2S and a molecular weight of 581.45 g/mol. Its IUPAC name is [3,5-dichloro-4-[[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-[[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
PubChem CID146493955
Molecular FormulaC26H21Cl2F3N4O2S
Molecular Weight581.45 g/mol
Exact Mass580.07
IUPAC Name[3,5-dichloro-4-[[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(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1
InChIInChI=1S/C26H21Cl2F3N4O2S/c1-15-11-21(26(29,30)31)33-24-18(15)12-16(35(24)38-17-5-3-2-4-6-17)13-19-20(27)14-32-23(22(19)28)25(36)34-7-9-37-10-8-34/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyUDVGXJWTXDYWCM-UHFFFAOYSA-N
XLogP6.68
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-dichloro-4-[[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-[[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-[[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone (CID 146493955) is [3,5-dichloro-4-[[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-[[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-[[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(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2Sc1ccccc1.
What is the InChIKey of [3,5-dichloro-4-[[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is UDVGXJWTXDYWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O2S/c1-15-11-21(26(29,30)31)33-24-18(15)12-16(35(24)38-17-5-3-2-4-6-17)13-19-20(27)14-32-23(22(19)28)25(36)34-7-9-37-10-8-34/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of [3,5-dichloro-4-[[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone?
[3,5-dichloro-4-[[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 581.45 g/mol, XLogP of 6.68, 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-[[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 146493955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).