1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane

C24H28FN7O2S — CID 158412586

IUPAC1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane
SMILESC.CN(c1ccc(NS(=O)(=O)Cc2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C23H24FN7O2S.CH4/c1-30(19-9-11-31(13-19)23-20-8-10-25-22(20)27-15-28-23)21-7-6-18(12-26-21)29-34(32,33)14-16-2-4-17(24)5-3-16;/h2-8,10,12,15,19,29H,9,11,13-14H2,1H3,(H,25,27,28);1H4/t19-;/m1./s1
InChIKeyGZMMCLXLWDTQNE-FSRHSHDFSA-N
MW497.60 g/mol
LogP3.79
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane

1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane (PubChem CID 158412586) has the molecular formula C24H28FN7O2S and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane
PubChem CID158412586
Molecular FormulaC24H28FN7O2S
Molecular Weight497.60 g/mol
Exact Mass497.20
IUPAC Name1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane
SMILESC.CN(c1ccc(NS(=O)(=O)Cc2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C23H24FN7O2S.CH4/c1-30(19-9-11-31(13-19)23-20-8-10-25-22(20)27-15-28-23)21-7-6-18(12-26-21)29-34(32,33)14-16-2-4-17(24)5-3-16;/h2-8,10,12,15,19,29H,9,11,13-14H2,1H3,(H,25,27,28);1H4/t19-;/m1./s1
InChIKeyGZMMCLXLWDTQNE-FSRHSHDFSA-N
XLogP3.79
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane with MolForge

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Related Compounds

N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propane-2-sulfonamide
CID 56848778
2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone
CID 122591752
5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 140717536
5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine
CID 140934992
N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanesulfonamide
CID 154582611
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56837029
(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 140613497
3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
CID 140935003
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
N,4-dimethyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrimidin-2-amine
CID 171995868

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane?
The IUPAC name of 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane (CID 158412586) is 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane?
The canonical SMILES for 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane is C.CN(c1ccc(NS(=O)(=O)Cc2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane?
The InChIKey is GZMMCLXLWDTQNE-FSRHSHDFSA-N. The full InChI is InChI=1S/C23H24FN7O2S.CH4/c1-30(19-9-11-31(13-19)23-20-8-10-25-22(20)27-15-28-23)21-7-6-18(12-26-21)29-34(32,33)14-16-2-4-17(24)5-3-16;/h2-8,10,12,15,19,29H,9,11,13-14H2,1H3,(H,25,27,28);1H4/t19-;/m1./s1.
What are the key properties of 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane?
1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane has a molecular weight of 497.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane is sourced from PubChem (CID 158412586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).