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

C17H14F5N7O — CID 59422178

IUPAC(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C17H14F5N7O/c18-8-1-10-11(4-24-13(10)23-3-8)14-26-7-27-16(28-14)29-5-9(19)2-12(29)15(30)25-6-17(20,21)22/h1,3-4,7,9,12H,2,5-6H2,(H,23,24)(H,25,30)/t9-,12-/m0/s1
InChIKeyHJNQVTDYHALZAB-CABZTGNLSA-N
MW427.34 g/mol
LogP2.15
Rot. Bonds4

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

(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422178) has the molecular formula C17H14F5N7O and a molecular weight of 427.34 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422178
Molecular FormulaC17H14F5N7O
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Name(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C17H14F5N7O/c18-8-1-10-11(4-24-13(10)23-3-8)14-26-7-27-16(28-14)29-5-9(19)2-12(29)15(30)25-6-17(20,21)22/h1,3-4,7,9,12H,2,5-6H2,(H,23,24)(H,25,30)/t9-,12-/m0/s1
InChIKeyHJNQVTDYHALZAB-CABZTGNLSA-N
XLogP2.15
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422178) is (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is HJNQVTDYHALZAB-CABZTGNLSA-N. The full InChI is InChI=1S/C17H14F5N7O/c18-8-1-10-11(4-24-13(10)23-3-8)14-26-7-27-16(28-14)29-5-9(19)2-12(29)15(30)25-6-17(20,21)22/h1,3-4,7,9,12H,2,5-6H2,(H,23,24)(H,25,30)/t9-,12-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 427.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).