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

C27H29F3N8O2 — CID 155543566

IUPAC3,3,3-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
SMILESCOCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C27H29F3N8O2/c1-17(37-7-9-38(10-8-37)25(39)14-27(28,29)30)18-5-6-31-24(12-18)36-26-34-21-4-3-19(11-23(21)35-26)22-13-20(15-40-2)32-16-33-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H2,31,34,35,36)/t17-/m1/s1
InChIKeyMZHPEELZCYWEHG-QGZVFWFLSA-N
MW554.58 g/mol
LogP4.46
Rot. Bonds8

About 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

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 (PubChem CID 155543566) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,3-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
PubChem CID155543566
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name3,3,3-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
SMILESCOCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C27H29F3N8O2/c1-17(37-7-9-38(10-8-37)25(39)14-27(28,29)30)18-5-6-31-24(12-18)36-26-34-21-4-3-19(11-23(21)35-26)22-13-20(15-40-2)32-16-33-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H2,31,34,35,36)/t17-/m1/s1
InChIKeyMZHPEELZCYWEHG-QGZVFWFLSA-N
XLogP4.46
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of 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?
The InChIKey is MZHPEELZCYWEHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-17(37-7-9-38(10-8-37)25(39)14-27(28,29)30)18-5-6-31-24(12-18)36-26-34-21-4-3-19(11-23(21)35-26)22-13-20(15-40-2)32-16-33-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H2,31,34,35,36)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.58 g/mol, XLogP of 4.46, 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-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 155543566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).