1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C24H29F3N6O — CID 155001360

IUPAC1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC4CCC(C4)C3)n2)CC1
InChIInChI=1S/C24H29F3N6O/c1-15(34)32-8-5-18(6-9-32)20-12-22(30-21-11-19(4-7-28-21)24(25,26)27)31-23(29-20)33-13-16-2-3-17(10-16)14-33/h4,7,11-12,16-18H,2-3,5-6,8-10,13-14H2,1H3,(H,28,29,30,31)
InChIKeyBWGSQZXZSLWGBR-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.60
Rot. Bonds4

About 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 155001360) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID155001360
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC4CCC(C4)C3)n2)CC1
InChIInChI=1S/C24H29F3N6O/c1-15(34)32-8-5-18(6-9-32)20-12-22(30-21-11-19(4-7-28-21)24(25,26)27)31-23(29-20)33-13-16-2-3-17(10-16)14-33/h4,7,11-12,16-18H,2-3,5-6,8-10,13-14H2,1H3,(H,28,29,30,31)
InChIKeyBWGSQZXZSLWGBR-UHFFFAOYSA-N
XLogP4.60
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 155001360) is 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC4CCC(C4)C3)n2)CC1.
What is the InChIKey of 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is BWGSQZXZSLWGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-15(34)32-8-5-18(6-9-32)20-12-22(30-21-11-19(4-7-28-21)24(25,26)27)31-23(29-20)33-13-16-2-3-17(10-16)14-33/h4,7,11-12,16-18H,2-3,5-6,8-10,13-14H2,1H3,(H,28,29,30,31).
What are the key properties of 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 474.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155001360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).