6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane

C17H22F2N6 — CID 118745916

IUPAC6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
SMILESCn1cc(CN2CCC(F)(F)C3(CCN(c4ncccn4)C3)C2)cn1
InChIInChI=1S/C17H22F2N6/c1-23-10-14(9-22-23)11-24-7-4-17(18,19)16(12-24)3-8-25(13-16)15-20-5-2-6-21-15/h2,5-6,9-10H,3-4,7-8,11-13H2,1H3
InChIKeyCOAMNWRQODQBGW-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.95
Rot. Bonds3

About 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane

6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane (PubChem CID 118745916) has the molecular formula C17H22F2N6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
PubChem CID118745916
Molecular FormulaC17H22F2N6
Molecular Weight348.40 g/mol
Exact Mass348.19
IUPAC Name6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
SMILESCn1cc(CN2CCC(F)(F)C3(CCN(c4ncccn4)C3)C2)cn1
InChIInChI=1S/C17H22F2N6/c1-23-10-14(9-22-23)11-24-7-4-17(18,19)16(12-24)3-8-25(13-16)15-20-5-2-6-21-15/h2,5-6,9-10H,3-4,7-8,11-13H2,1H3
InChIKeyCOAMNWRQODQBGW-UHFFFAOYSA-N
XLogP1.95
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane?
The IUPAC name of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane (CID 118745916) is 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane?
The canonical SMILES for 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane is Cn1cc(CN2CCC(F)(F)C3(CCN(c4ncccn4)C3)C2)cn1.
What is the InChIKey of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane?
The InChIKey is COAMNWRQODQBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6/c1-23-10-14(9-22-23)11-24-7-4-17(18,19)16(12-24)3-8-25(13-16)15-20-5-2-6-21-15/h2,5-6,9-10H,3-4,7-8,11-13H2,1H3.
What are the key properties of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane?
6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane has a molecular weight of 348.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 118745916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).