(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide

C25H22F2N6O4S — CID 131966901

IUPAC(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C(c1c(O)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
InChIInChI=1S/C25H22F2N6O4S/c26-16-5-6-33(12-16)38(36,37)32-19-3-4-20(34)21(22(19)27)23(35)18-11-31-25-17(18)7-14(8-30-25)15-9-28-24(29-10-15)13-1-2-13/h3-4,7-11,13,16,32,34H,1-2,5-6,12H2,(H,30,31)/t16-/m1/s1
InChIKeyZUSNKEUCQNVTSH-MRXNPFEDSA-N
MW540.55 g/mol
LogP3.67
Rot. Bonds7

About (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 131966901) has the molecular formula C25H22F2N6O4S and a molecular weight of 540.55 g/mol. Its IUPAC name is (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID131966901
Molecular FormulaC25H22F2N6O4S
Molecular Weight540.55 g/mol
Exact Mass540.14
IUPAC Name(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C(c1c(O)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
InChIInChI=1S/C25H22F2N6O4S/c26-16-5-6-33(12-16)38(36,37)32-19-3-4-20(34)21(22(19)27)23(35)18-11-31-25-17(18)7-14(8-30-25)15-9-28-24(29-10-15)13-1-2-13/h3-4,7-11,13,16,32,34H,1-2,5-6,12H2,(H,30,31)/t16-/m1/s1
InChIKeyZUSNKEUCQNVTSH-MRXNPFEDSA-N
XLogP3.67
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 131966901) is (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C(c1c(O)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12.
What is the InChIKey of (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is ZUSNKEUCQNVTSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22F2N6O4S/c26-16-5-6-33(12-16)38(36,37)32-19-3-4-20(34)21(22(19)27)23(35)18-11-31-25-17(18)7-14(8-30-25)15-9-28-24(29-10-15)13-1-2-13/h3-4,7-11,13,16,32,34H,1-2,5-6,12H2,(H,30,31)/t16-/m1/s1.
What are the key properties of (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 540.55 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 131966901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).