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

C23H24FN7O2S — CID 56848780

IUPAC1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide
SMILESCN(c1ccc(NS(=O)(=O)Cc2ccccc2F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C23H24FN7O2S/c1-30(18-9-11-31(13-18)23-19-8-10-25-22(19)27-15-28-23)21-7-6-17(12-26-21)29-34(32,33)14-16-4-2-3-5-20(16)24/h2-8,10,12,15,18,29H,9,11,13-14H2,1H3,(H,25,27,28)/t18-/m1/s1
InChIKeyKJEPSVAGAQPMTH-GOSISDBHSA-N
MW481.56 g/mol
LogP3.15
Rot. Bonds7

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

1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide (PubChem CID 56848780) has the molecular formula C23H24FN7O2S and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide
PubChem CID56848780
Molecular FormulaC23H24FN7O2S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC Name1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide
SMILESCN(c1ccc(NS(=O)(=O)Cc2ccccc2F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C23H24FN7O2S/c1-30(18-9-11-31(13-18)23-19-8-10-25-22(19)27-15-28-23)21-7-6-17(12-26-21)29-34(32,33)14-16-4-2-3-5-20(16)24/h2-8,10,12,15,18,29H,9,11,13-14H2,1H3,(H,25,27,28)/t18-/m1/s1
InChIKeyKJEPSVAGAQPMTH-GOSISDBHSA-N
XLogP3.15
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 66557868
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
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N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-[5-[3-[2-(Cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
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CID 11996779
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
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CID 56973425
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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide (CID 56848780) is 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide is CN(c1ccc(NS(=O)(=O)Cc2ccccc2F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide?
The InChIKey is KJEPSVAGAQPMTH-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24FN7O2S/c1-30(18-9-11-31(13-18)23-19-8-10-25-22(19)27-15-28-23)21-7-6-17(12-26-21)29-34(32,33)14-16-4-2-3-5-20(16)24/h2-8,10,12,15,18,29H,9,11,13-14H2,1H3,(H,25,27,28)/t18-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide?
1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide has a molecular weight of 481.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 56848780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).