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

C22H24ClF3N6O — CID 71141779

IUPAC(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide
SMILESCC[C@H]1CC[C@H](C(=O)NCC(F)(F)CC)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C22H24ClF3N6O/c1-3-13-5-6-17(21(33)30-11-22(25,26)4-2)32(13)20-16(24)10-29-19(31-20)15-9-28-18-14(15)7-12(23)8-27-18/h7-10,13,17H,3-6,11H2,1-2H3,(H,27,28)(H,30,33)/t13-,17+/m0/s1
InChIKeyPNGBJDJMUKRDPS-SUMWQHHRSA-N
MW480.92 g/mol
LogP4.72
Rot. Bonds7

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

(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide (PubChem CID 71141779) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide
PubChem CID71141779
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide
SMILESCC[C@H]1CC[C@H](C(=O)NCC(F)(F)CC)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C22H24ClF3N6O/c1-3-13-5-6-17(21(33)30-11-22(25,26)4-2)32(13)20-16(24)10-29-19(31-20)15-9-28-18-14(15)7-12(23)8-27-18/h7-10,13,17H,3-6,11H2,1-2H3,(H,27,28)(H,30,33)/t13-,17+/m0/s1
InChIKeyPNGBJDJMUKRDPS-SUMWQHHRSA-N
XLogP4.72
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.72
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]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-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]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide (CID 71141779) is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-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]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide is CC[C@H]1CC[C@H](C(=O)NCC(F)(F)CC)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]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide?
The InChIKey is PNGBJDJMUKRDPS-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c1-3-13-5-6-17(21(33)30-11-22(25,26)4-2)32(13)20-16(24)10-29-19(31-20)15-9-28-18-14(15)7-12(23)8-27-18/h7-10,13,17H,3-6,11H2,1-2H3,(H,27,28)(H,30,33)/t13-,17+/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]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide?
(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide has a molecular weight of 480.92 g/mol, XLogP of 4.72, 7 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]-N-(2,2-difluorobutyl)-5-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71141779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).