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

C29H32F3N9O — CID 129261411

IUPAC3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C29H32F3N9O/c1-19(39-10-12-41(13-11-39)27(42)17-29(30,31)32)20-6-7-33-25(15-20)38-28-36-22-5-4-21(14-24(22)37-28)23-16-26(35-18-34-23)40-8-2-3-9-40/h4-7,14-16,18-19H,2-3,8-13,17H2,1H3,(H2,33,36,37,38)
InChIKeyVZHNAMQHQQKVBX-UHFFFAOYSA-N
MW579.63 g/mol
LogP4.92
Rot. Bonds7

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

3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 129261411) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-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-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
PubChem CID129261411
Molecular FormulaC29H32F3N9O
Molecular Weight579.63 g/mol
Exact Mass579.27
IUPAC Name3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C29H32F3N9O/c1-19(39-10-12-41(13-11-39)27(42)17-29(30,31)32)20-6-7-33-25(15-20)38-28-36-22-5-4-21(14-24(22)37-28)23-16-26(35-18-34-23)40-8-2-3-9-40/h4-7,14-16,18-19H,2-3,8-13,17H2,1H3,(H2,33,36,37,38)
InChIKeyVZHNAMQHQQKVBX-UHFFFAOYSA-N
XLogP4.92
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-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-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (CID 129261411) is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-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-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-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-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is VZHNAMQHQQKVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-19(39-10-12-41(13-11-39)27(42)17-29(30,31)32)20-6-7-33-25(15-20)38-28-36-22-5-4-21(14-24(22)37-28)23-16-26(35-18-34-23)40-8-2-3-9-40/h4-7,14-16,18-19H,2-3,8-13,17H2,1H3,(H2,33,36,37,38).
What are the key properties of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 579.63 g/mol, XLogP of 4.92, 7 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-[1-[2-[[6-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).