(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
SMILESO=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F
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
MW444.34 g/mol
LogP3.05
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 444.34 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 Weight444.34 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
SMILESO=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F
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
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

VX 509
CID 59422203
PF-Akt400
CID 25061501
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CID 53341457
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-N,N-Dimethyl-L-Alaninamide
CID 57598054
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
(S)-N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide
CID 46838190
N-((1R,3S)-3-(5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-4-ylamino)cyclohexyl)pyrrolidine-1-carboxamide
CID 49818717
US10399987, Example 20
CID 126537451
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 122705784
3-[(3R,4R)-4-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 60165955
[(3S)-3-[[(2,4-difluorobenzoyl)amino]methyl]-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]azanium
CID 72200212

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 O=C(NCC(F)(F)F)[C@H]1CC(F)(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?
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 444.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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).