N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine

C26H27F4N5O3S — CID 178169372

IUPACN-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine
SMILESCN(CCc1cn(-c2cnn(C)c2)c2nc(-c3ccc(OC(F)(F)F)c(F)c3)ccc12)C1CCS(=O)(=O)CC1
InChIInChI=1S/C26H27F4N5O3S/c1-33(19-8-11-39(36,37)12-9-19)10-7-18-15-35(20-14-31-34(2)16-20)25-21(18)4-5-23(32-25)17-3-6-24(22(27)13-17)38-26(28,29)30/h3-6,13-16,19H,7-12H2,1-2H3
InChIKeyZKMPWFBGSRHFDW-UHFFFAOYSA-N
MW565.59 g/mol
LogP4.52
Rot. Bonds7

About N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine

N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine (PubChem CID 178169372) has the molecular formula C26H27F4N5O3S and a molecular weight of 565.59 g/mol. Its IUPAC name is N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine
PubChem CID178169372
Molecular FormulaC26H27F4N5O3S
Molecular Weight565.59 g/mol
Exact Mass565.18
IUPAC NameN-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine
SMILESCN(CCc1cn(-c2cnn(C)c2)c2nc(-c3ccc(OC(F)(F)F)c(F)c3)ccc12)C1CCS(=O)(=O)CC1
InChIInChI=1S/C26H27F4N5O3S/c1-33(19-8-11-39(36,37)12-9-19)10-7-18-15-35(20-14-31-34(2)16-20)25-21(18)4-5-23(32-25)17-3-6-24(22(27)13-17)38-26(28,29)30/h3-6,13-16,19H,7-12H2,1-2H3
InChIKeyZKMPWFBGSRHFDW-UHFFFAOYSA-N
XLogP4.52
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine with MolForge

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Related Compounds

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7-Ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 155525243
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CID 15958054
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N-(3-chloroimidazo[1,2-a]pyridin-2-yl)-4-pyrazol-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
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5-[5-[4-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
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4-(3,3-Difluoroazetidin-1-yl)-5-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68182043
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CID 90217820

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine (CID 178169372) is N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine is CN(CCc1cn(-c2cnn(C)c2)c2nc(-c3ccc(OC(F)(F)F)c(F)c3)ccc12)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine?
The InChIKey is ZKMPWFBGSRHFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O3S/c1-33(19-8-11-39(36,37)12-9-19)10-7-18-15-35(20-14-31-34(2)16-20)25-21(18)4-5-23(32-25)17-3-6-24(22(27)13-17)38-26(28,29)30/h3-6,13-16,19H,7-12H2,1-2H3.
What are the key properties of N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine?
N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine has a molecular weight of 565.59 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]-N-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 178169372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).