N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C25H18F3N5O4S — CID 66647102

IUPACN-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)c4)c3c2)cn1
InChIInChI=1S/C25H18F3N5O4S/c1-33-14-17(12-31-33)16-10-21-22(13-30-24(21)29-11-16)23(34)15-3-2-4-18(9-15)32-38(35,36)20-7-5-19(6-8-20)37-25(26,27)28/h2-14,32H,1H3,(H,29,30)
InChIKeyLRLPSZQKINNAOY-UHFFFAOYSA-N
MW541.51 g/mol
LogP4.89
Rot. Bonds7

About N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 66647102) has the molecular formula C25H18F3N5O4S and a molecular weight of 541.51 g/mol. Its IUPAC name is N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID66647102
Molecular FormulaC25H18F3N5O4S
Molecular Weight541.51 g/mol
Exact Mass541.10
IUPAC NameN-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)c4)c3c2)cn1
InChIInChI=1S/C25H18F3N5O4S/c1-33-14-17(12-31-33)16-10-21-22(13-30-24(21)29-11-16)23(34)15-3-2-4-18(9-15)32-38(35,36)20-7-5-19(6-8-20)37-25(26,27)28/h2-14,32H,1H3,(H,29,30)
InChIKeyLRLPSZQKINNAOY-UHFFFAOYSA-N
XLogP4.89
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 66647102) is N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is Cn1cc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)c4)c3c2)cn1.
What is the InChIKey of N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is LRLPSZQKINNAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O4S/c1-33-14-17(12-31-33)16-10-21-22(13-30-24(21)29-11-16)23(34)15-3-2-4-18(9-15)32-38(35,36)20-7-5-19(6-8-20)37-25(26,27)28/h2-14,32H,1H3,(H,29,30).
What are the key properties of N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 541.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 66647102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).