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

C18H14F6N6O — CID 59422145

IUPAC(2R)-4,4-difluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC1[C@@H](N(CC1(F)F)C2=NC(=NC=C2F)C3=CNC4=C3C=CC=N4)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H14F6N6O/c19-11-6-27-14(10-5-26-13-9(10)2-1-3-25-13)29-15(11)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24/h1-3,5-6,12H,4,7-8H2,(H,25,26)(H,28,31)/t12-/m1/s1
InChIKeyOLYGQFHFXLFKDY-GFCCVEGCSA-N
MW444.30 g/mol
LogP3.10
Rot. Bonds4

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

(2R)-4,4-difluoro-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 59422145) has the molecular formula C18H14F6N6O and a molecular weight of 444.30 g/mol. Its IUPAC name is (2R)-4,4-difluoro-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)-4,4-difluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422145
Molecular FormulaC18H14F6N6O
Molecular Weight444.30 g/mol
Exact Mass444.11
IUPAC Name(2R)-4,4-difluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC1[C@@H](N(CC1(F)F)C2=NC(=NC=C2F)C3=CNC4=C3C=CC=N4)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H14F6N6O/c19-11-6-27-14(10-5-26-13-9(10)2-1-3-25-13)29-15(11)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24/h1-3,5-6,12H,4,7-8H2,(H,25,26)(H,28,31)/t12-/m1/s1
InChIKeyOLYGQFHFXLFKDY-GFCCVEGCSA-N
XLogP3.10
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity666

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.30
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-4,4-difluoro-1-[5-fluoro-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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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-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)-4,4-difluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422145) is (2R)-4,4-difluoro-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)-4,4-difluoro-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)-4,4-difluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is C1[C@@H](N(CC1(F)F)C2=NC(=NC=C2F)C3=CNC4=C3C=CC=N4)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-4,4-difluoro-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 OLYGQFHFXLFKDY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H14F6N6O/c19-11-6-27-14(10-5-26-13-9(10)2-1-3-25-13)29-15(11)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24/h1-3,5-6,12H,4,7-8H2,(H,25,26)(H,28,31)/t12-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-4,4-difluoro-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 444.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-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 59422145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).