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

C16H14F4N6O2 — CID 58897076

IUPAC(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(NCC(F)(F)F)[C@H](CO)Nc1nc(-c2ccnc3[nH]ccc23)ncc1F
InChIInChI=1S/C16H14F4N6O2/c17-10-5-23-13(9-2-4-22-12-8(9)1-3-21-12)26-14(10)25-11(6-27)15(28)24-7-16(18,19)20/h1-5,11,27H,6-7H2,(H,21,22)(H,24,28)(H,23,25,26)/t11-/m0/s1
InChIKeySAAYQFQQFUROPE-NSHDSACASA-N
MW398.32 g/mol
LogP1.61
Rot. Bonds6

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

(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58897076) has the molecular formula C16H14F4N6O2 and a molecular weight of 398.32 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58897076
Molecular FormulaC16H14F4N6O2
Molecular Weight398.32 g/mol
Exact Mass398.11
IUPAC Name(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(NCC(F)(F)F)[C@H](CO)Nc1nc(-c2ccnc3[nH]ccc23)ncc1F
InChIInChI=1S/C16H14F4N6O2/c17-10-5-23-13(9-2-4-22-12-8(9)1-3-21-12)26-14(10)25-11(6-27)15(28)24-7-16(18,19)20/h1-5,11,27H,6-7H2,(H,21,22)(H,24,28)(H,23,25,26)/t11-/m0/s1
InChIKeySAAYQFQQFUROPE-NSHDSACASA-N
XLogP1.61
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide (CID 58897076) is (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide is O=C(NCC(F)(F)F)[C@H](CO)Nc1nc(-c2ccnc3[nH]ccc23)ncc1F.
What is the InChIKey of (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SAAYQFQQFUROPE-NSHDSACASA-N. The full InChI is InChI=1S/C16H14F4N6O2/c17-10-5-23-13(9-2-4-22-12-8(9)1-3-21-12)26-14(10)25-11(6-27)15(28)24-7-16(18,19)20/h1-5,11,27H,6-7H2,(H,21,22)(H,24,28)(H,23,25,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 398.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58897076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).