(2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C18H15F5N6O — CID 58955298

IUPAC(2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H15F5N6O/c19-9-4-13(17(30)27-8-18(21,22)23)29(7-9)16-12(20)6-26-15(28-16)11-5-25-14-10(11)2-1-3-24-14/h1-3,5-6,9,13H,4,7-8H2,(H,24,25)(H,27,30)/t9-,13+/m0/s1
InChIKeyAKISQRHAHMHZJU-TVQRCGJNSA-N
MW426.35 g/mol
LogP2.75
Rot. Bonds4

About (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 58955298) has the molecular formula C18H15F5N6O and a molecular weight of 426.35 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID58955298
Molecular FormulaC18H15F5N6O
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name(2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H15F5N6O/c19-9-4-13(17(30)27-8-18(21,22)23)29(7-9)16-12(20)6-26-15(28-16)11-5-25-14-10(11)2-1-3-24-14/h1-3,5-6,9,13H,4,7-8H2,(H,24,25)(H,27,30)/t9-,13+/m0/s1
InChIKeyAKISQRHAHMHZJU-TVQRCGJNSA-N
XLogP2.75
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 58955298) is (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is AKISQRHAHMHZJU-TVQRCGJNSA-N. The full InChI is InChI=1S/C18H15F5N6O/c19-9-4-13(17(30)27-8-18(21,22)23)29(7-9)16-12(20)6-26-15(28-16)11-5-25-14-10(11)2-1-3-24-14/h1-3,5-6,9,13H,4,7-8H2,(H,24,25)(H,27,30)/t9-,13+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 426.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58955298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).