[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone

C15H17FN6O2 — CID 97394671

IUPAC[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC[C@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C15H17FN6O2/c16-10-6-17-14(18-7-10)20-11-5-15(24-8-11)2-4-22(9-15)13(23)12-1-3-19-21-12/h1,3,6-7,11H,2,4-5,8-9H2,(H,19,21)(H,17,18,20)/t11-,15+/m1/s1
InChIKeyDLEGEWBRESUGDH-ABAIWWIYSA-N
MW332.34 g/mol
LogP0.82
Rot. Bonds3

About [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone

[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 97394671) has the molecular formula C15H17FN6O2 and a molecular weight of 332.34 g/mol. Its IUPAC name is [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID97394671
Molecular FormulaC15H17FN6O2
Molecular Weight332.34 g/mol
Exact Mass332.14
IUPAC Name[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC[C@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C15H17FN6O2/c16-10-6-17-14(18-7-10)20-11-5-15(24-8-11)2-4-22(9-15)13(23)12-1-3-19-21-12/h1,3,6-7,11H,2,4-5,8-9H2,(H,19,21)(H,17,18,20)/t11-,15+/m1/s1
InChIKeyDLEGEWBRESUGDH-ABAIWWIYSA-N
XLogP0.82
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone (CID 97394671) is [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CC[C@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is DLEGEWBRESUGDH-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H17FN6O2/c16-10-6-17-14(18-7-10)20-11-5-15(24-8-11)2-4-22(9-15)13(23)12-1-3-19-21-12/h1,3,6-7,11H,2,4-5,8-9H2,(H,19,21)(H,17,18,20)/t11-,15+/m1/s1.
What are the key properties of [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone?
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 332.34 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 97394671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).