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

C22H22FN7O2S — CID 56848652

IUPAC4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide
SMILESCN(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H22FN7O2S/c1-29(17-9-11-30(13-17)22-19-8-10-24-21(19)26-14-27-22)20-7-4-16(12-25-20)28-33(31,32)18-5-2-15(23)3-6-18/h2-8,10,12,14,17,28H,9,11,13H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyPXEPXKWZNDKVPN-QGZVFWFLSA-N
MW467.53 g/mol
LogP3.01
Rot. Bonds6

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

4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide (PubChem CID 56848652) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide
PubChem CID56848652
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide
SMILESCN(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H22FN7O2S/c1-29(17-9-11-30(13-17)22-19-8-10-24-21(19)26-14-27-22)20-7-4-16(12-25-20)28-33(31,32)18-5-2-15(23)3-6-18/h2-8,10,12,14,17,28H,9,11,13H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKeyPXEPXKWZNDKVPN-QGZVFWFLSA-N
XLogP3.01
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide (CID 56848652) is 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide is CN(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is PXEPXKWZNDKVPN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-29(17-9-11-30(13-17)22-19-8-10-24-21(19)26-14-27-22)20-7-4-16(12-25-20)28-33(31,32)18-5-2-15(23)3-6-18/h2-8,10,12,14,17,28H,9,11,13H2,1H3,(H,24,26,27)/t17-/m1/s1.
What are the key properties of 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide?
4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide has a molecular weight of 467.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 56848652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).