N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide

C23H19F2N5O4S — CID 66646788

IUPACN-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide
SMILESCOc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)C5CCC5)c4F)c3c2)cn1
InChIInChI=1S/C23H19F2N5O4S/c1-34-23-28-9-13(10-29-23)12-7-15-16(11-27-22(15)26-8-12)21(31)19-17(24)5-6-18(20(19)25)30-35(32,33)14-3-2-4-14/h5-11,14,30H,2-4H2,1H3,(H,26,27)
InChIKeyFFFTXHODPQWLQY-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.83
Rot. Bonds7

About N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide

N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide (PubChem CID 66646788) has the molecular formula C23H19F2N5O4S and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide
PubChem CID66646788
Molecular FormulaC23H19F2N5O4S
Molecular Weight499.50 g/mol
Exact Mass499.11
IUPAC NameN-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide
SMILESCOc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)C5CCC5)c4F)c3c2)cn1
InChIInChI=1S/C23H19F2N5O4S/c1-34-23-28-9-13(10-29-23)12-7-15-16(11-27-22(15)26-8-12)21(31)19-17(24)5-6-18(20(19)25)30-35(32,33)14-3-2-4-14/h5-11,14,30H,2-4H2,1H3,(H,26,27)
InChIKeyFFFTXHODPQWLQY-UHFFFAOYSA-N
XLogP3.83
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide (CID 66646788) is N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide is COc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)C5CCC5)c4F)c3c2)cn1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide?
The InChIKey is FFFTXHODPQWLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4S/c1-34-23-28-9-13(10-29-23)12-7-15-16(11-27-22(15)26-8-12)21(31)19-17(24)5-6-18(20(19)25)30-35(32,33)14-3-2-4-14/h5-11,14,30H,2-4H2,1H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide?
N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide has a molecular weight of 499.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclobutanesulfonamide is sourced from PubChem (CID 66646788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).