(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,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;methane

C37H33F11N12O2 — CID 162235565

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;(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;methane
SMILESC.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H14F6N6O.C18H15F5N6O.CH4/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;19-9-4-13(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;/h1-3,5-6,12H,4,7-8H2,(H,25,26)(H,28,31);1-3,5-6,9,13H,4,7-8H2,(H,24,25)(H,27,30);1H4/t12-;9-,13+;/m10./s1
InChIKeyZVZVUWUWGIZDFJ-IZKCXRGTSA-N
MW886.73 g/mol
LogP6.44
Rot. Bonds8

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,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;methane

(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,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;methane (PubChem CID 162235565) has the molecular formula C37H33F11N12O2 and a molecular weight of 886.73 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;(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;methane.

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;(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;methane
PubChem CID162235565
Molecular FormulaC37H33F11N12O2
Molecular Weight886.73 g/mol
Exact Mass886.27
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;(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;methane
SMILESC.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H14F6N6O.C18H15F5N6O.CH4/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;19-9-4-13(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;/h1-3,5-6,12H,4,7-8H2,(H,25,26)(H,28,31);1-3,5-6,9,13H,4,7-8H2,(H,24,25)(H,27,30);1H4/t12-;9-,13+;/m10./s1
InChIKeyZVZVUWUWGIZDFJ-IZKCXRGTSA-N
XLogP6.44
TPSA173.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.73
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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;(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;methane 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;(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;methane?
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;(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;methane (CID 162235565) 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;(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;methane.
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;(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;methane?
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;(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;methane is C.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.
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;(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;methane?
The InChIKey is ZVZVUWUWGIZDFJ-IZKCXRGTSA-N. The full InChI is InChI=1S/C18H14F6N6O.C18H15F5N6O.CH4/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;19-9-4-13(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;/h1-3,5-6,12H,4,7-8H2,(H,25,26)(H,28,31);1-3,5-6,9,13H,4,7-8H2,(H,24,25)(H,27,30);1H4/t12-;9-,13+;/m10./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,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;methane?
(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,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;methane has a molecular weight of 886.73 g/mol, XLogP of 6.44, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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;(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;methane is sourced from PubChem (CID 162235565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).