1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane

C50H62F4N10O2S — CID 160587327

IUPAC1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane
SMILESC.C.Cn1cc(-c2c[nH]c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1
InChIInChI=1S/C27H29F2N5O2S.C21H25F2N5.2CH4/c1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33;1-27-12-16(10-26-27)19-11-25-20-18(19)8-15(9-24-20)14-2-4-17(5-3-14)28-7-6-21(22,23)13-28;;/h2-6,13-17,19,22H,7-12,18H2,1H3;8-12,14,17H,2-7,13H2,1H3,(H,24,25);2*1H4
InChIKeyRCOHSLRGUQBZAY-UHFFFAOYSA-N
MW943.17 g/mol
LogP10.64
Rot. Bonds8

About 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane

1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane (PubChem CID 160587327) has the molecular formula C50H62F4N10O2S and a molecular weight of 943.17 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane
PubChem CID160587327
Molecular FormulaC50H62F4N10O2S
Molecular Weight943.17 g/mol
Exact Mass942.47
IUPAC Name1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane
SMILESC.C.Cn1cc(-c2c[nH]c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1
InChIInChI=1S/C27H29F2N5O2S.C21H25F2N5.2CH4/c1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33;1-27-12-16(10-26-27)19-11-25-20-18(19)8-15(9-24-20)14-2-4-17(5-3-14)28-7-6-21(22,23)13-28;;/h2-6,13-17,19,22H,7-12,18H2,1H3;8-12,14,17H,2-7,13H2,1H3,(H,24,25);2*1H4
InChIKeyRCOHSLRGUQBZAY-UHFFFAOYSA-N
XLogP10.64
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.17
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane with MolForge

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Related Compounds

4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 50995834
2,5-Difluoro-N-{2-fluoro-3-[1-(1-methyl-piperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]-phenyl}-benzenesulfonamide
CID 56653414
1-(Benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
CID 59238613
1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238617
1-(benzenesulfonyl)-5-[4-[(3S)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238642
1-(Benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238654
1-(Benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238686
1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
CID 59238755
4-[3-[1-(2-fluorophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 59812191
1-(Benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 67522159
1-(Benzenesulfonyl)-5-(4-methylidenecyclohexyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
CID 70296465
1-(Benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
CID 70298585

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane (CID 160587327) is 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane is C.C.Cn1cc(-c2c[nH]c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane?
The InChIKey is RCOHSLRGUQBZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2S.C21H25F2N5.2CH4/c1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33;1-27-12-16(10-26-27)19-11-25-20-18(19)8-15(9-24-20)14-2-4-17(5-3-14)28-7-6-21(22,23)13-28;;/h2-6,13-17,19,22H,7-12,18H2,1H3;8-12,14,17H,2-7,13H2,1H3,(H,24,25);2*1H4.
What are the key properties of 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane?
1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane has a molecular weight of 943.17 g/mol, XLogP of 10.64, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane is sourced from PubChem (CID 160587327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).