(2R,4R)-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 58955301

IUPAC(2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC1[C@H](CN([C@H]1C(=O)NCC(F)(F)F)C2=NC(=NC=C2)C3=CNC4=C3C=CC=N4)F
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-ZWNOBZJWSA-N
MW408.40 g/mol
LogP2.70
Rot. Bonds4

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

(2R,4R)-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 58955301) has the molecular formula C18H16F4N6O and a molecular weight of 408.40 g/mol. Its IUPAC name is (2R,4R)-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,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID58955301
Molecular FormulaC18H16F4N6O
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name(2R,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC1[C@H](CN([C@H]1C(=O)NCC(F)(F)F)C2=NC(=NC=C2)C3=CNC4=C3C=CC=N4)F
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-ZWNOBZJWSA-N
XLogP2.70
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity593

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,4R)-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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-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,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 58955301) is (2R,4R)-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,4R)-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,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is C1[C@H](CN([C@H]1C(=O)NCC(F)(F)F)C2=NC(=NC=C2)C3=CNC4=C3C=CC=N4)F.
What is the InChIKey of (2R,4R)-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-ZWNOBZJWSA-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,4R)-4-fluoro-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,4R)-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 408.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-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 58955301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).