(3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid

C18H19FN6O4 — CID 68670795

IUPAC(3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid
SMILESNC(=O)c1ccc2c(n1)CCN2c1cc(O[C@H]2CCN(C(=O)O)C[C@H]2F)ncn1
InChIInChI=1S/C18H19FN6O4/c19-10-8-24(18(27)28)5-4-14(10)29-16-7-15(21-9-22-16)25-6-3-11-13(25)2-1-12(23-11)17(20)26/h1-2,7,9-10,14H,3-6,8H2,(H2,20,26)(H,27,28)/t10-,14+/m1/s1
InChIKeyYQXMVVKIJPJLEA-YGRLFVJLSA-N
MW402.39 g/mol
LogP1.13
Rot. Bonds4

About (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid

(3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid (PubChem CID 68670795) has the molecular formula C18H19FN6O4 and a molecular weight of 402.39 g/mol. Its IUPAC name is (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid
PubChem CID68670795
Molecular FormulaC18H19FN6O4
Molecular Weight402.39 g/mol
Exact Mass402.15
IUPAC Name(3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid
SMILESNC(=O)c1ccc2c(n1)CCN2c1cc(O[C@H]2CCN(C(=O)O)C[C@H]2F)ncn1
InChIInChI=1S/C18H19FN6O4/c19-10-8-24(18(27)28)5-4-14(10)29-16-7-15(21-9-22-16)25-6-3-11-13(25)2-1-12(23-11)17(20)26/h1-2,7,9-10,14H,3-6,8H2,(H2,20,26)(H,27,28)/t10-,14+/m1/s1
InChIKeyYQXMVVKIJPJLEA-YGRLFVJLSA-N
XLogP1.13
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid (CID 68670795) is (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid is NC(=O)c1ccc2c(n1)CCN2c1cc(O[C@H]2CCN(C(=O)O)C[C@H]2F)ncn1.
What is the InChIKey of (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is YQXMVVKIJPJLEA-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H19FN6O4/c19-10-8-24(18(27)28)5-4-14(10)29-16-7-15(21-9-22-16)25-6-3-11-13(25)2-1-12(23-11)17(20)26/h1-2,7,9-10,14H,3-6,8H2,(H2,20,26)(H,27,28)/t10-,14+/m1/s1.
What are the key properties of (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid?
(3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 402.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 68670795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).