1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C19H20ClF3N6O2 — CID 166061265

IUPAC1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Cl)nc(Nc3cc(OC(F)(F)F)ccn3)n1)C2
InChIInChI=1S/C19H20ClF3N6O2/c1-12(30)28-6-3-18(4-7-28)10-29(11-18)16-9-14(20)25-17(27-16)26-15-8-13(2-5-24-15)31-19(21,22)23/h2,5,8-9H,3-4,6-7,10-11H2,1H3,(H,24,25,26,27)
InChIKeyUXNFCMGSJAKUMM-UHFFFAOYSA-N
MW456.86 g/mol
LogP3.62
Rot. Bonds4

About 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 166061265) has the molecular formula C19H20ClF3N6O2 and a molecular weight of 456.86 g/mol. Its IUPAC name is 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID166061265
Molecular FormulaC19H20ClF3N6O2
Molecular Weight456.86 g/mol
Exact Mass456.13
IUPAC Name1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1cc(Cl)nc(Nc3cc(OC(F)(F)F)ccn3)n1)C2
InChIInChI=1S/C19H20ClF3N6O2/c1-12(30)28-6-3-18(4-7-28)10-29(11-18)16-9-14(20)25-17(27-16)26-15-8-13(2-5-24-15)31-19(21,22)23/h2,5,8-9H,3-4,6-7,10-11H2,1H3,(H,24,25,26,27)
InChIKeyUXNFCMGSJAKUMM-UHFFFAOYSA-N
XLogP3.62
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 166061265) is 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1cc(Cl)nc(Nc3cc(OC(F)(F)F)ccn3)n1)C2.
What is the InChIKey of 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is UXNFCMGSJAKUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N6O2/c1-12(30)28-6-3-18(4-7-28)10-29(11-18)16-9-14(20)25-17(27-16)26-15-8-13(2-5-24-15)31-19(21,22)23/h2,5,8-9H,3-4,6-7,10-11H2,1H3,(H,24,25,26,27).
What are the key properties of 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 456.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-chloro-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 166061265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).