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

C18H16F4N6O — CID 118650835

IUPAC(2R)-4-fluoro-1-[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]1CC(F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C18H16F4N6O/c19-10-6-13(17(29)26-9-18(20,21)22)28(8-10)14-3-5-24-16(27-14)12-7-25-15-11(12)2-1-4-23-15/h1-5,7,10,13H,6,8-9H2,(H,23,25)(H,26,29)/t10?,13-/m1/s1
InChIKeyQSBYWVGORKHMHF-JLOHTSLTSA-N
MW408.36 g/mol
LogP2.62
Rot. Bonds4

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

(2R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 118650835) has the molecular formula C18H16F4N6O and a molecular weight of 408.36 g/mol. Its IUPAC name is (2R)-4-fluoro-1-[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)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID118650835
Molecular FormulaC18H16F4N6O
Molecular Weight408.36 g/mol
Exact Mass408.13
IUPAC Name(2R)-4-fluoro-1-[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]1CC(F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C18H16F4N6O/c19-10-6-13(17(29)26-9-18(20,21)22)28(8-10)14-3-5-24-16(27-14)12-7-25-15-11(12)2-1-4-23-15/h1-5,7,10,13H,6,8-9H2,(H,23,25)(H,26,29)/t10?,13-/m1/s1
InChIKeyQSBYWVGORKHMHF-JLOHTSLTSA-N
XLogP2.62
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-fluoro-1-[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)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 118650835) is (2R)-4-fluoro-1-[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)-4-fluoro-1-[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)-4-fluoro-1-[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]1CC(F)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.
What is the InChIKey of (2R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is QSBYWVGORKHMHF-JLOHTSLTSA-N. The full InChI is InChI=1S/C18H16F4N6O/c19-10-6-13(17(29)26-9-18(20,21)22)28(8-10)14-3-5-24-16(27-14)12-7-25-15-11(12)2-1-4-23-15/h1-5,7,10,13H,6,8-9H2,(H,23,25)(H,26,29)/t10?,13-/m1/s1.
What are the key properties of (2R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-4-fluoro-1-[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 408.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-fluoro-1-[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 118650835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).