N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide

C26H28F3N5O3S — CID 170381118

IUPACN-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide
SMILESCC(C)(C)c1ncc(NC(=O)C#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C26H28F3N5O3S/c1-25(2,3)24-30-14-18(15-31-24)33-23(35)8-7-19-13-20-21(32-17-9-11-38(36,37)12-10-17)5-4-6-22(20)34(19)16-26(27,28)29/h4-6,13-15,17,32H,9-12,16H2,1-3H3,(H,33,35)
InChIKeyORRCYFLASOONPY-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.27
Rot. Bonds4

About N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide

N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide (PubChem CID 170381118) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide
PubChem CID170381118
Molecular FormulaC26H28F3N5O3S
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC NameN-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide
SMILESCC(C)(C)c1ncc(NC(=O)C#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C26H28F3N5O3S/c1-25(2,3)24-30-14-18(15-31-24)33-23(35)8-7-19-13-20-21(32-17-9-11-38(36,37)12-10-17)5-4-6-22(20)34(19)16-26(27,28)29/h4-6,13-15,17,32H,9-12,16H2,1-3H3,(H,33,35)
InChIKeyORRCYFLASOONPY-UHFFFAOYSA-N
XLogP4.27
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide?
The IUPAC name of N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide (CID 170381118) is N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide.
What is the SMILES notation for N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide?
The canonical SMILES for N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide is CC(C)(C)c1ncc(NC(=O)C#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cn1.
What is the InChIKey of N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide?
The InChIKey is ORRCYFLASOONPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-25(2,3)24-30-14-18(15-31-24)33-23(35)8-7-19-13-20-21(32-17-9-11-38(36,37)12-10-17)5-4-6-22(20)34(19)16-26(27,28)29/h4-6,13-15,17,32H,9-12,16H2,1-3H3,(H,33,35).
What are the key properties of N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide?
N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide has a molecular weight of 547.60 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide is sourced from PubChem (CID 170381118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).