3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one

C28H31F3N8O2 — CID 146014951

IUPAC3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
SMILESCC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C28H31F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18H,8-11,14H2,1-3H3,(H2,33,35,36,37)/t18-/m1/s1
InChIKeyCLYZLUAUBTXCPL-GOSISDBHSA-N
MW568.60 g/mol
LogP5.10
Rot. Bonds8

About 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 146014951) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
PubChem CID146014951
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
SMILESCC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C28H31F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18H,8-11,14H2,1-3H3,(H2,33,35,36,37)/t18-/m1/s1
InChIKeyCLYZLUAUBTXCPL-GOSISDBHSA-N
XLogP5.10
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
CID 155543566
US10894784, Example 84.02
CID 129261362
1-[4-[(1R)-1-[2-[[6-[6-(cyclopropylmethoxy)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 155523990
1-[3-[7-(5-Methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547897
1-[3-[7-(2-Chloro-5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44548394
1H-benzimidazol-2-yl-[3-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyazetidin-1-yl]methanone
CID 54669925
1H-benzimidazol-2-yl-[3-(3-pyridin-3-ylpyrazin-2-yl)oxyazetidin-1-yl]methanone
CID 54669927
1H-benzimidazol-2-yl-[4-(3-pyridin-4-ylpyrazin-2-yl)oxypiperidin-1-yl]methanone
CID 58547982
US10894784, Example 52.01
CID 129245227
US10894784, Example 64.01.03
CID 129245230
US10894784, Example 189.02
CID 129245250
US10894784, Example 108.02
CID 129245269

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (CID 146014951) is 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is CLYZLUAUBTXCPL-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18H,8-11,14H2,1-3H3,(H2,33,35,36,37)/t18-/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 568.60 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(5-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146014951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).