5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C25H23F3N6O4S — CID 11548883

IUPAC5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(C(=O)Nc5cccnc5)c4c3)cc2OC(F)(F)F)CC1
InChIInChI=1S/C25H23F3N6O4S/c1-33-7-9-34(10-8-33)39(36,37)22-5-4-16(12-21(22)38-25(26,27)28)17-11-19-20(15-31-23(19)30-13-17)24(35)32-18-3-2-6-29-14-18/h2-6,11-15H,7-10H2,1H3,(H,30,31)(H,32,35)
InChIKeyMCOVYVLBJFDOQC-UHFFFAOYSA-N
MW560.56 g/mol
LogP3.71
Rot. Bonds6

About 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 11548883) has the molecular formula C25H23F3N6O4S and a molecular weight of 560.56 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID11548883
Molecular FormulaC25H23F3N6O4S
Molecular Weight560.56 g/mol
Exact Mass560.15
IUPAC Name5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(C(=O)Nc5cccnc5)c4c3)cc2OC(F)(F)F)CC1
InChIInChI=1S/C25H23F3N6O4S/c1-33-7-9-34(10-8-33)39(36,37)22-5-4-16(12-21(22)38-25(26,27)28)17-11-19-20(15-31-23(19)30-13-17)24(35)32-18-3-2-6-29-14-18/h2-6,11-15H,7-10H2,1H3,(H,30,31)(H,32,35)
InChIKeyMCOVYVLBJFDOQC-UHFFFAOYSA-N
XLogP3.71
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 11548883) is 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is CN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(C(=O)Nc5cccnc5)c4c3)cc2OC(F)(F)F)CC1.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is MCOVYVLBJFDOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O4S/c1-33-7-9-34(10-8-33)39(36,37)22-5-4-16(12-21(22)38-25(26,27)28)17-11-19-20(15-31-23(19)30-13-17)24(35)32-18-3-2-6-29-14-18/h2-6,11-15H,7-10H2,1H3,(H,30,31)(H,32,35).
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-N-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 11548883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).