(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C20H19ClF4N6O — CID 59422183

IUPAC(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC[C@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H19ClF4N6O/c1-2-11-3-4-15(19(32)29-9-20(23,24)25)31(11)18-14(22)8-28-17(30-18)13-7-27-16-12(13)5-10(21)6-26-16/h5-8,11,15H,2-4,9H2,1H3,(H,26,27)(H,29,32)/t11-,15+/m0/s1
InChIKeyCOKWYNWIPNWPBP-XHDPSFHLSA-N
MW470.86 g/mol
LogP4.24
Rot. Bonds5

About (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422183) has the molecular formula C20H19ClF4N6O and a molecular weight of 470.86 g/mol. Its IUPAC name is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422183
Molecular FormulaC20H19ClF4N6O
Molecular Weight470.86 g/mol
Exact Mass470.12
IUPAC Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC[C@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H19ClF4N6O/c1-2-11-3-4-15(19(32)29-9-20(23,24)25)31(11)18-14(22)8-28-17(30-18)13-7-27-16-12(13)5-10(21)6-26-16/h5-8,11,15H,2-4,9H2,1H3,(H,26,27)(H,29,32)/t11-,15+/m0/s1
InChIKeyCOKWYNWIPNWPBP-XHDPSFHLSA-N
XLogP4.24
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.86
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422183) is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CC[C@H]1CC[C@H](C(=O)NCC(F)(F)F)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is COKWYNWIPNWPBP-XHDPSFHLSA-N. The full InChI is InChI=1S/C20H19ClF4N6O/c1-2-11-3-4-15(19(32)29-9-20(23,24)25)31(11)18-14(22)8-28-17(30-18)13-7-27-16-12(13)5-10(21)6-26-16/h5-8,11,15H,2-4,9H2,1H3,(H,26,27)(H,29,32)/t11-,15+/m0/s1.
What are the key properties of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 470.86 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).