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

C19H17ClF4N6O2 — CID 59422146

IUPAC(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C19H17ClF4N6O2/c1-32-10-3-14(18(31)28-8-19(22,23)24)30(7-10)17-13(21)6-27-16(29-17)12-5-26-15-11(12)2-9(20)4-25-15/h2,4-6,10,14H,3,7-8H2,1H3,(H,25,26)(H,28,31)/t10?,14-/m0/s1
InChIKeyRYBJVVHHTQVPQJ-SBNLOKMTSA-N
MW472.83 g/mol
LogP3.08
Rot. Bonds5

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

(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422146) has the molecular formula C19H17ClF4N6O2 and a molecular weight of 472.83 g/mol. Its IUPAC name is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422146
Molecular FormulaC19H17ClF4N6O2
Molecular Weight472.83 g/mol
Exact Mass472.10
IUPAC Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C19H17ClF4N6O2/c1-32-10-3-14(18(31)28-8-19(22,23)24)30(7-10)17-13(21)6-27-16(29-17)12-5-26-15-11(12)2-9(20)4-25-15/h2,4-6,10,14H,3,7-8H2,1H3,(H,25,26)(H,28,31)/t10?,14-/m0/s1
InChIKeyRYBJVVHHTQVPQJ-SBNLOKMTSA-N
XLogP3.08
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422146) is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is COC1C[C@@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is RYBJVVHHTQVPQJ-SBNLOKMTSA-N. The full InChI is InChI=1S/C19H17ClF4N6O2/c1-32-10-3-14(18(31)28-8-19(22,23)24)30(7-10)17-13(21)6-27-16(29-17)12-5-26-15-11(12)2-9(20)4-25-15/h2,4-6,10,14H,3,7-8H2,1H3,(H,25,26)(H,28,31)/t10?,14-/m0/s1.
What are the key properties of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 472.83 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).