2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one

C21H18F3N7O2 — CID 163492948

IUPAC2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one
SMILESO=C1NCCC12CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cccnc3)n1)C2
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)33-14-3-6-26-15(8-14)28-16-9-17(30-18(29-16)13-2-1-5-25-10-13)31-11-20(12-31)4-7-27-19(20)32/h1-3,5-6,8-10H,4,7,11-12H2,(H,27,32)(H,26,28,29,30)
InChIKeyCOFAUWBJTNECPG-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one

2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one (PubChem CID 163492948) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one.

Molecular Properties

Compound Name2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one
PubChem CID163492948
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one
SMILESO=C1NCCC12CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cccnc3)n1)C2
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)33-14-3-6-26-15(8-14)28-16-9-17(30-18(29-16)13-2-1-5-25-10-13)31-11-20(12-31)4-7-27-19(20)32/h1-3,5-6,8-10H,4,7,11-12H2,(H,27,32)(H,26,28,29,30)
InChIKeyCOFAUWBJTNECPG-UHFFFAOYSA-N
XLogP2.90
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one?
The IUPAC name of 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one (CID 163492948) is 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one.
What is the SMILES notation for 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one?
The canonical SMILES for 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one is O=C1NCCC12CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cccnc3)n1)C2.
What is the InChIKey of 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one?
The InChIKey is COFAUWBJTNECPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c22-21(23,24)33-14-3-6-26-15(8-14)28-16-9-17(30-18(29-16)13-2-1-5-25-10-13)31-11-20(12-31)4-7-27-19(20)32/h1-3,5-6,8-10H,4,7,11-12H2,(H,27,32)(H,26,28,29,30).
What are the key properties of 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one?
2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one has a molecular weight of 457.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,6-diazaspiro[3.4]octan-5-one is sourced from PubChem (CID 163492948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).