N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C21H20FN5O2S — CID 71504923

IUPACN-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1ccnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIInChI=1S/C21H20FN5O2S/c1-27(30(2,28)29)21-15(4-3-10-24-21)13-25-18-9-11-23-20-17(18)12-19(26-20)14-5-7-16(22)8-6-14/h3-12H,13H2,1-2H3,(H2,23,25,26)
InChIKeySDORXEMEWLGYRX-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.77
Rot. Bonds6

About N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 71504923) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID71504923
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC NameN-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1ccnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIInChI=1S/C21H20FN5O2S/c1-27(30(2,28)29)21-15(4-3-10-24-21)13-25-18-9-11-23-20-17(18)12-19(26-20)14-5-7-16(22)8-6-14/h3-12H,13H2,1-2H3,(H2,23,25,26)
InChIKeySDORXEMEWLGYRX-UHFFFAOYSA-N
XLogP3.77
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 71504923) is N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1ccnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is SDORXEMEWLGYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-27(30(2,28)29)21-15(4-3-10-24-21)13-25-18-9-11-23-20-17(18)12-19(26-20)14-5-7-16(22)8-6-14/h3-12H,13H2,1-2H3,(H2,23,25,26).
What are the key properties of N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71504923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).