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

C18H15ClF4N6O — CID 58955297

IUPAC(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C[C@@H](F)CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C18H15ClF4N6O/c19-9-3-11-12(6-26-15(11)25-5-9)16-24-2-1-14(28-16)29-7-10(20)4-13(29)17(30)27-8-18(21,22)23/h1-3,5-6,10,13H,4,7-8H2,(H,25,26)(H,27,30)/t10-,13-/m1/s1
InChIKeyNOWVSLGFQMNTNA-ZWNOBZJWSA-N
MW442.80 g/mol
LogP3.27
Rot. Bonds4

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

(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 58955297) has the molecular formula C18H15ClF4N6O and a molecular weight of 442.80 g/mol. Its IUPAC name is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID58955297
Molecular FormulaC18H15ClF4N6O
Molecular Weight442.80 g/mol
Exact Mass442.09
IUPAC Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C[C@@H](F)CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C18H15ClF4N6O/c19-9-3-11-12(6-26-15(11)25-5-9)16-24-2-1-14(28-16)29-7-10(20)4-13(29)17(30)27-8-18(21,22)23/h1-3,5-6,10,13H,4,7-8H2,(H,25,26)(H,27,30)/t10-,13-/m1/s1
InChIKeyNOWVSLGFQMNTNA-ZWNOBZJWSA-N
XLogP3.27
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 58955297) is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1C[C@@H](F)CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is NOWVSLGFQMNTNA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H15ClF4N6O/c19-9-3-11-12(6-26-15(11)25-5-9)16-24-2-1-14(28-16)29-7-10(20)4-13(29)17(30)27-8-18(21,22)23/h1-3,5-6,10,13H,4,7-8H2,(H,25,26)(H,27,30)/t10-,13-/m1/s1.
What are the key properties of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 442.80 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58955297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).