2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide

C22H21F2N7O2S — CID 56848654

IUPAC2,5-difluoro-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)c2cc(F)ccc2F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H21F2N7O2S/c1-30(16-7-9-31(12-16)22-17-6-8-25-21(17)27-13-28-22)20-5-3-15(11-26-20)29-34(32,33)19-10-14(23)2-4-18(19)24/h2-6,8,10-11,13,16,29H,7,9,12H2,1H3,(H,25,27,28)/t16-/m1/s1
InChIKeyDYZROYHQDPQCID-MRXNPFEDSA-N
MW485.52 g/mol
LogP3.15
Rot. Bonds6

About 2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide

2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide (PubChem CID 56848654) has the molecular formula C22H21F2N7O2S and a molecular weight of 485.52 g/mol. Its IUPAC name is 2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide
PubChem CID56848654
Molecular FormulaC22H21F2N7O2S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC Name2,5-difluoro-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)c2cc(F)ccc2F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H21F2N7O2S/c1-30(16-7-9-31(12-16)22-17-6-8-25-21(17)27-13-28-22)20-5-3-15(11-26-20)29-34(32,33)19-10-14(23)2-4-18(19)24/h2-6,8,10-11,13,16,29H,7,9,12H2,1H3,(H,25,27,28)/t16-/m1/s1
InChIKeyDYZROYHQDPQCID-MRXNPFEDSA-N
XLogP3.15
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide (CID 56848654) is 2,5-difluoro-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 2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-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)c2cc(F)ccc2F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is DYZROYHQDPQCID-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21F2N7O2S/c1-30(16-7-9-31(12-16)22-17-6-8-25-21(17)27-13-28-22)20-5-3-15(11-26-20)29-34(32,33)19-10-14(23)2-4-18(19)24/h2-6,8,10-11,13,16,29H,7,9,12H2,1H3,(H,25,27,28)/t16-/m1/s1.
What are the key properties of 2,5-difluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide?
2,5-difluoro-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 485.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-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 56848654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).