N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

C23H22F3N5O3S2 — CID 90115435

IUPACN-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1csc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C23H22F3N5O3S2/c1-14-10-20(35-12-14)19-11-18-21(29-19)27-13-28-22(18)31-8-6-15(7-9-31)30-36(32,33)17-4-2-16(3-5-17)34-23(24,25)26/h2-5,10-13,15,30H,6-9H2,1H3,(H,27,28,29)
InChIKeyTUOBNFJLHQVUEH-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.84
Rot. Bonds6

About N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90115435) has the molecular formula C23H22F3N5O3S2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90115435
Molecular FormulaC23H22F3N5O3S2
Molecular Weight537.59 g/mol
Exact Mass537.11
IUPAC NameN-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1csc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C23H22F3N5O3S2/c1-14-10-20(35-12-14)19-11-18-21(29-19)27-13-28-22(18)31-8-6-15(7-9-31)30-36(32,33)17-4-2-16(3-5-17)34-23(24,25)26/h2-5,10-13,15,30H,6-9H2,1H3,(H,27,28,29)
InChIKeyTUOBNFJLHQVUEH-UHFFFAOYSA-N
XLogP4.84
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90115435) is N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1csc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)c1.
What is the InChIKey of N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is TUOBNFJLHQVUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S2/c1-14-10-20(35-12-14)19-11-18-21(29-19)27-13-28-22(18)31-8-6-15(7-9-31)30-36(32,33)17-4-2-16(3-5-17)34-23(24,25)26/h2-5,10-13,15,30H,6-9H2,1H3,(H,27,28,29).
What are the key properties of N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 537.59 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(4-methylthiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90115435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).