(3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C28H30F2N4O3S — CID 163637465

IUPAC(3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCCc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1C(OC)c1c[nH]c2ncc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C28H30F2N4O3S/c1-4-21-25(33-38(35,36)34-12-11-20(29)16-34)10-9-24(30)26(21)27(37-3)23-15-32-28-22(23)13-19(14-31-28)18-7-5-17(2)6-8-18/h5-10,13-15,20,27,33H,4,11-12,16H2,1-3H3,(H,31,32)/t20-,27?/m1/s1
InChIKeyIBKRPFZVVGVCFK-ACVCQEAVSA-N
MW540.64 g/mol
LogP5.68
Rot. Bonds8

About (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163637465) has the molecular formula C28H30F2N4O3S and a molecular weight of 540.64 g/mol. Its IUPAC name is (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID163637465
Molecular FormulaC28H30F2N4O3S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC Name(3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCCc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1C(OC)c1c[nH]c2ncc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C28H30F2N4O3S/c1-4-21-25(33-38(35,36)34-12-11-20(29)16-34)10-9-24(30)26(21)27(37-3)23-15-32-28-22(23)13-19(14-31-28)18-7-5-17(2)6-8-18/h5-10,13-15,20,27,33H,4,11-12,16H2,1-3H3,(H,31,32)/t20-,27?/m1/s1
InChIKeyIBKRPFZVVGVCFK-ACVCQEAVSA-N
XLogP5.68
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163637465) is (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is CCc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1C(OC)c1c[nH]c2ncc(-c3ccc(C)cc3)cc12.
What is the InChIKey of (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is IBKRPFZVVGVCFK-ACVCQEAVSA-N. The full InChI is InChI=1S/C28H30F2N4O3S/c1-4-21-25(33-38(35,36)34-12-11-20(29)16-34)10-9-24(30)26(21)27(37-3)23-15-32-28-22(23)13-19(14-31-28)18-7-5-17(2)6-8-18/h5-10,13-15,20,27,33H,4,11-12,16H2,1-3H3,(H,31,32)/t20-,27?/m1/s1.
What are the key properties of (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 540.64 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163637465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).