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

C18H16F4N6O2 — CID 59422135

IUPAC(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H16F4N6O2/c19-12-6-25-15(11-5-24-14-10(11)2-1-3-23-14)27-16(12)28-7-9(29)4-13(28)17(30)26-8-18(20,21)22/h1-3,5-6,9,13,29H,4,7-8H2,(H,23,24)(H,26,30)/t9-,13+/m0/s1
InChIKeyCZCYCVDAGWFZSN-TVQRCGJNSA-N
MW424.36 g/mol
LogP1.78
Rot. Bonds4

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

(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422135) has the molecular formula C18H16F4N6O2 and a molecular weight of 424.36 g/mol. Its IUPAC name is (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422135
Molecular FormulaC18H16F4N6O2
Molecular Weight424.36 g/mol
Exact Mass424.13
IUPAC Name(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H16F4N6O2/c19-12-6-25-15(11-5-24-14-10(11)2-1-3-23-14)27-16(12)28-7-9(29)4-13(28)17(30)26-8-18(20,21)22/h1-3,5-6,9,13,29H,4,7-8H2,(H,23,24)(H,26,30)/t9-,13+/m0/s1
InChIKeyCZCYCVDAGWFZSN-TVQRCGJNSA-N
XLogP1.78
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422135) is (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is CZCYCVDAGWFZSN-TVQRCGJNSA-N. The full InChI is InChI=1S/C18H16F4N6O2/c19-12-6-25-15(11-5-24-14-10(11)2-1-3-23-14)27-16(12)28-7-9(29)4-13(28)17(30)26-8-18(20,21)22/h1-3,5-6,9,13,29H,4,7-8H2,(H,23,24)(H,26,30)/t9-,13+/m0/s1.
What are the key properties of (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 424.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).