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

C21H22F3N5O4S — CID 11642293

IUPACN-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12
InChIInChI=1S/C21H22F3N5O4S/c1-25-20(30)16-12-27-19-15(16)9-14(11-26-19)13-3-4-18(17(10-13)33-21(22,23)24)34(31,32)29-7-5-28(2)6-8-29/h3-4,9-12H,5-8H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyUQMIIRXSNZJWOO-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.42
Rot. Bonds5

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

N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 11642293) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID11642293
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC NameN-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12
InChIInChI=1S/C21H22F3N5O4S/c1-25-20(30)16-12-27-19-15(16)9-14(11-26-19)13-3-4-18(17(10-13)33-21(22,23)24)34(31,32)29-7-5-28(2)6-8-29/h3-4,9-12H,5-8H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyUQMIIRXSNZJWOO-UHFFFAOYSA-N
XLogP2.42
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-sulfonamide
CID 49779312
N-[2,4-Difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-phenyl]-4-ethyl-benzenesulfonamide
CID 53238437
N-[2,4-Difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-phenyl]-4-propyl-benzenesulfonamide
CID 53238665
1-(4-methylpiperazin-1-yl)-2-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 134806317
N-[2,4-difluoro-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087731
6-Methoxy-pyridine-3-sulfonic acid [2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-phenyl]-amide
CID 53238209
5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine
CID 163196949
4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride
CID 177375710
2-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 134809663
[3-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxyphenyl] ethanesulfonate
CID 172055161
2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
CID 10367931

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 11642293) is N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12.
What is the InChIKey of N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is UQMIIRXSNZJWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-25-20(30)16-12-27-19-15(16)9-14(11-26-19)13-3-4-18(17(10-13)33-21(22,23)24)34(31,32)29-7-5-28(2)6-8-29/h3-4,9-12H,5-8H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 497.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 11642293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).