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

C22H25FN6O4 — CID 59566524

IUPAC(1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate
SMILESCC1(OC(=O)N2CC[C@H](Oc3cc(N4CCc5nc(C(N)=O)ccc54)ncn3)[C@H](F)C2)CC1
InChIInChI=1S/C22H25FN6O4/c1-22(6-7-22)33-21(31)28-8-5-17(13(23)11-28)32-19-10-18(25-12-26-19)29-9-4-14-16(29)3-2-15(27-14)20(24)30/h2-3,10,12-13,17H,4-9,11H2,1H3,(H2,24,30)/t13-,17+/m1/s1
InChIKeyNEXXEKQGFZZNNX-DYVFJYSZSA-N
MW456.48 g/mol
LogP2.14
Rot. Bonds5

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

(1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate (PubChem CID 59566524) has the molecular formula C22H25FN6O4 and a molecular weight of 456.48 g/mol. Its IUPAC name is (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate
PubChem CID59566524
Molecular FormulaC22H25FN6O4
Molecular Weight456.48 g/mol
Exact Mass456.19
IUPAC Name(1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate
SMILESCC1(OC(=O)N2CC[C@H](Oc3cc(N4CCc5nc(C(N)=O)ccc54)ncn3)[C@H](F)C2)CC1
InChIInChI=1S/C22H25FN6O4/c1-22(6-7-22)33-21(31)28-8-5-17(13(23)11-28)32-19-10-18(25-12-26-19)29-9-4-14-16(29)3-2-15(27-14)20(24)30/h2-3,10,12-13,17H,4-9,11H2,1H3,(H2,24,30)/t13-,17+/m1/s1
InChIKeyNEXXEKQGFZZNNX-DYVFJYSZSA-N
XLogP2.14
TPSA123.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate (CID 59566524) is (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate is CC1(OC(=O)N2CC[C@H](Oc3cc(N4CCc5nc(C(N)=O)ccc54)ncn3)[C@H](F)C2)CC1.
What is the InChIKey of (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate?
The InChIKey is NEXXEKQGFZZNNX-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H25FN6O4/c1-22(6-7-22)33-21(31)28-8-5-17(13(23)11-28)32-19-10-18(25-12-26-19)29-9-4-14-16(29)3-2-15(27-14)20(24)30/h2-3,10,12-13,17H,4-9,11H2,1H3,(H2,24,30)/t13-,17+/m1/s1.
What are the key properties of (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate?
(1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) (3R,4S)-4-[6-(5-carbamoyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 59566524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).