2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

C19H22FN5O2 — CID 126617517

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESCc1nccc(NC(=O)c2cc(N3CC[C@H](F)C3)nc3c2CCOCC3)n1
InChIInChI=1S/C19H22FN5O2/c1-12-21-6-2-17(22-12)24-19(26)15-10-18(25-7-3-13(20)11-25)23-16-5-9-27-8-4-14(15)16/h2,6,10,13H,3-5,7-9,11H2,1H3,(H,21,22,24,26)/t13-/m0/s1
InChIKeyJPXPHCTXMGGFBE-ZDUSSCGKSA-N
MW371.42 g/mol
LogP2.10
Rot. Bonds3

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (PubChem CID 126617517) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
PubChem CID126617517
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESCc1nccc(NC(=O)c2cc(N3CC[C@H](F)C3)nc3c2CCOCC3)n1
InChIInChI=1S/C19H22FN5O2/c1-12-21-6-2-17(22-12)24-19(26)15-10-18(25-7-3-13(20)11-25)23-16-5-9-27-8-4-14(15)16/h2,6,10,13H,3-5,7-9,11H2,1H3,(H,21,22,24,26)/t13-/m0/s1
InChIKeyJPXPHCTXMGGFBE-ZDUSSCGKSA-N
XLogP2.10
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (CID 126617517) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is Cc1nccc(NC(=O)c2cc(N3CC[C@H](F)C3)nc3c2CCOCC3)n1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The InChIKey is JPXPHCTXMGGFBE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-12-21-6-2-17(22-12)24-19(26)15-10-18(25-7-3-13(20)11-25)23-16-5-9-27-8-4-14(15)16/h2,6,10,13H,3-5,7-9,11H2,1H3,(H,21,22,24,26)/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 126617517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).