N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide

C23H20F2N4O3S — CID 135451017

IUPACN-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
InChIInChI=1S/C23H20F2N4O3S/c1-33(30,31)29-15-7-5-13(6-8-15)14-9-17-18(11-27-23(17)26-10-14)22-19(12-28-32-22)16-3-2-4-20(24)21(16)25/h2-5,9-12,15,29H,6-8H2,1H3,(H,26,27)
InChIKeyNKPSULMWKKDHMB-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.65
Rot. Bonds5

About N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide

N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide (PubChem CID 135451017) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide
PubChem CID135451017
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC NameN-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
InChIInChI=1S/C23H20F2N4O3S/c1-33(30,31)29-15-7-5-13(6-8-15)14-9-17-18(11-27-23(17)26-10-14)22-19(12-28-32-22)16-3-2-4-20(24)21(16)25/h2-5,9-12,15,29H,6-8H2,1H3,(H,26,27)
InChIKeyNKPSULMWKKDHMB-UHFFFAOYSA-N
XLogP4.65
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide?
The IUPAC name of N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide (CID 135451017) is N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide is CS(=O)(=O)NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.
What is the InChIKey of N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide?
The InChIKey is NKPSULMWKKDHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-33(30,31)29-15-7-5-13(6-8-15)14-9-17-18(11-27-23(17)26-10-14)22-19(12-28-32-22)16-3-2-4-20(24)21(16)25/h2-5,9-12,15,29H,6-8H2,1H3,(H,26,27).
What are the key properties of N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide?
N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide has a molecular weight of 470.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide is sourced from PubChem (CID 135451017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).