3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine

C32H35F3N4O2S — CID 21303004

IUPAC3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine
SMILESCc1c(S(=O)(=O)Cc2ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncccc34)cc2F)ccc(F)c1F
InChIInChI=1S/C32H35F3N4O2S/c1-21-30(12-11-28(33)31(21)35)42(40,41)20-23-6-5-22(18-29(23)34)27-19-39(32-26(27)4-3-13-36-32)25-9-7-24(8-10-25)38-16-14-37(2)15-17-38/h3-6,11-13,18-19,24-25H,7-10,14-17,20H2,1-2H3
InChIKeySYBVJKUSOCHBMV-UHFFFAOYSA-N
MW596.72 g/mol
LogP6.13
Rot. Bonds6

About 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine

3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine (PubChem CID 21303004) has the molecular formula C32H35F3N4O2S and a molecular weight of 596.72 g/mol. Its IUPAC name is 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine
PubChem CID21303004
Molecular FormulaC32H35F3N4O2S
Molecular Weight596.72 g/mol
Exact Mass596.24
IUPAC Name3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine
SMILESCc1c(S(=O)(=O)Cc2ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncccc34)cc2F)ccc(F)c1F
InChIInChI=1S/C32H35F3N4O2S/c1-21-30(12-11-28(33)31(21)35)42(40,41)20-23-6-5-22(18-29(23)34)27-19-39(32-26(27)4-3-13-36-32)25-9-7-24(8-10-25)38-16-14-37(2)15-17-38/h3-6,11-13,18-19,24-25H,7-10,14-17,20H2,1-2H3
InChIKeySYBVJKUSOCHBMV-UHFFFAOYSA-N
XLogP6.13
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Way-208466
CID 10337743
N,N-Dimethyl-N-{2-[3-(1-naphthylsulfonyl)-1Hpyrrolo[2,3-b]pyridin-1-yl]ethyl}amine
CID 10407367
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}benzenesulfonamide
CID 44444869
2-Isopropyl-3-(3'-(methylsulfonyl)biphenyl-4-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137094
WAY-208466 dihydrochloride
CID 22028182
1-(1-ethylpiperidin-3-yl)-3-(phenylsulfonyl)-1Hpyrrolo[2,3-b]pyridine
CID 11545169
3-[(3-fluorophenyl)sulfonyl]-1-piperidin-3-yl-1Hpyrrolo[2,3-b]pyridine
CID 23625764
3-(2-fluoro-benzenesulfonyl)-1-(1-methyl-pyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 44435615
3-(3-fluoro-benzenesulfonyl)-1-(1-methyl-pyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 44435616
3-(4-fluoro-benzenesulfonyl)-1-(1-methyl-pyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 44435617
1-(1-ethyl-pyrrolidin-3-yl)-3-(3-fluoro-benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 44435623
3-{[3-(trifluoromethyl)phenyl]sulfonyl}-1-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 44435635

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine (CID 21303004) is 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine is Cc1c(S(=O)(=O)Cc2ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncccc34)cc2F)ccc(F)c1F.
What is the InChIKey of 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine?
The InChIKey is SYBVJKUSOCHBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O2S/c1-21-30(12-11-28(33)31(21)35)42(40,41)20-23-6-5-22(18-29(23)34)27-19-39(32-26(27)4-3-13-36-32)25-9-7-24(8-10-25)38-16-14-37(2)15-17-38/h3-6,11-13,18-19,24-25H,7-10,14-17,20H2,1-2H3.
What are the key properties of 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine?
3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine has a molecular weight of 596.72 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-difluoro-2-methylphenyl)sulfonylmethyl]-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 21303004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).