2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide

C18H21F2N7O — CID 122518678

IUPAC2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC[C@H](Nc2nc(C3=CNC4NC=C(F)C=C34)ncc2F)C1
InChIInChI=1S/C18H21F2N7O/c19-10-4-12-13(6-23-16(12)22-5-10)17-24-7-14(20)18(26-17)25-11-2-1-3-27(8-11)9-15(21)28/h4-7,11,16,22-23H,1-3,8-9H2,(H2,21,28)(H,24,25,26)/t11-,16?/m0/s1
InChIKeyQTHYBIZNZGXMNA-CHPOKUKFSA-N
MW389.41 g/mol
LogP0.59
Rot. Bonds5

About 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide

2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide (PubChem CID 122518678) has the molecular formula C18H21F2N7O and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide
PubChem CID122518678
Molecular FormulaC18H21F2N7O
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC[C@H](Nc2nc(C3=CNC4NC=C(F)C=C34)ncc2F)C1
InChIInChI=1S/C18H21F2N7O/c19-10-4-12-13(6-23-16(12)22-5-10)17-24-7-14(20)18(26-17)25-11-2-1-3-27(8-11)9-15(21)28/h4-7,11,16,22-23H,1-3,8-9H2,(H2,21,28)(H,24,25,26)/t11-,16?/m0/s1
InChIKeyQTHYBIZNZGXMNA-CHPOKUKFSA-N
XLogP0.59
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide (CID 122518678) is 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide is NC(=O)CN1CCC[C@H](Nc2nc(C3=CNC4NC=C(F)C=C34)ncc2F)C1.
What is the InChIKey of 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide?
The InChIKey is QTHYBIZNZGXMNA-CHPOKUKFSA-N. The full InChI is InChI=1S/C18H21F2N7O/c19-10-4-12-13(6-23-16(12)22-5-10)17-24-7-14(20)18(26-17)25-11-2-1-3-27(8-11)9-15(21)28/h4-7,11,16,22-23H,1-3,8-9H2,(H2,21,28)(H,24,25,26)/t11-,16?/m0/s1.
What are the key properties of 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide?
2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide has a molecular weight of 389.41 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[5-fluoro-2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]acetamide is sourced from PubChem (CID 122518678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).