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

C18H14F6N6O — CID 58955294

IUPAC(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-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]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C18H14F6N6O/c19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24/h1,3-5,9,13H,2,6-7H2,(H,25,26)(H,28,31)/t9-,13+/m0/s1
InChIKeyHKYWZNZBYAIVPR-TVQRCGJNSA-N
MW444.34 g/mol
LogP2.89
Rot. Bonds4

About (2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 58955294) has the molecular formula C18H14F6N6O and a molecular weight of 444.34 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID58955294
Molecular FormulaC18H14F6N6O
Molecular Weight444.34 g/mol
Exact Mass444.11
IUPAC Name(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-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]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C18H14F6N6O/c19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24/h1,3-5,9,13H,2,6-7H2,(H,25,26)(H,28,31)/t9-,13+/m0/s1
InChIKeyHKYWZNZBYAIVPR-TVQRCGJNSA-N
XLogP2.89
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.89
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-(5-fluoro-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 58955294) is (2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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]c3ncc(F)cc23)ncc1F.
What is the InChIKey of (2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is HKYWZNZBYAIVPR-TVQRCGJNSA-N. The full InChI is InChI=1S/C18H14F6N6O/c19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24/h1,3-5,9,13H,2,6-7H2,(H,25,26)(H,28,31)/t9-,13+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 444.34 g/mol, XLogP of 2.89, 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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58955294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).