N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide

C22H19F2N3O4S — CID 90415638

IUPACN-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide
SMILESCOc1nccc2c(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C22H19F2N3O4S/c1-27-12-17(15-8-9-25-22(30-2)21(15)27)16-11-14(26-32(3,28)29)5-7-19(16)31-20-6-4-13(23)10-18(20)24/h4-12,26H,1-3H3
InChIKeyGGZOUJMMTVVGHC-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.69
Rot. Bonds6

About N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide (PubChem CID 90415638) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide
PubChem CID90415638
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide
SMILESCOc1nccc2c(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c12
InChIInChI=1S/C22H19F2N3O4S/c1-27-12-17(15-8-9-25-22(30-2)21(15)27)16-11-14(26-32(3,28)29)5-7-19(16)31-20-6-4-13(23)10-18(20)24/h4-12,26H,1-3H3
InChIKeyGGZOUJMMTVVGHC-UHFFFAOYSA-N
XLogP4.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide (CID 90415638) is N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide is COc1nccc2c(-c3cc(NS(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c12.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide?
The InChIKey is GGZOUJMMTVVGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-27-12-17(15-8-9-25-22(30-2)21(15)27)16-11-14(26-32(3,28)29)5-7-19(16)31-20-6-4-13(23)10-18(20)24/h4-12,26H,1-3H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide has a molecular weight of 459.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 90415638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).