[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C21H23F3N4O2S — CID 46517348

IUPAC[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H23F3N4O2S/c22-21(23,24)15-6-7-18(25-14-15)26-8-3-9-27(12-11-26)19(29)16-4-1-10-28(16)20(30)17-5-2-13-31-17/h2,5-7,13-14,16H,1,3-4,8-12H2/t16-/m0/s1
InChIKeyQFTVEIVXOUMZFW-INIZCTEOSA-N
MW452.50 g/mol
LogP3.51
Rot. Bonds3

About [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 46517348) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID46517348
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H23F3N4O2S/c22-21(23,24)15-6-7-18(25-14-15)26-8-3-9-27(12-11-26)19(29)16-4-1-10-28(16)20(30)17-5-2-13-31-17/h2,5-7,13-14,16H,1,3-4,8-12H2/t16-/m0/s1
InChIKeyQFTVEIVXOUMZFW-INIZCTEOSA-N
XLogP3.51
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(thiophene-2-carbonyl)piperidin-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809876
N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide
CID 55489173
tert-butyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 42905399
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 51148177
[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 43019033
2,2,2-trifluoro-1-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110346944
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 24675829
(2-thiophen-2-yl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 38710863
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
N-[(2S)-1-oxo-3-phenyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-yl]thiophene-2-carboxamide
CID 24546080

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 46517348) is [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is QFTVEIVXOUMZFW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c22-21(23,24)15-6-7-18(25-14-15)26-8-3-9-27(12-11-26)19(29)16-4-1-10-28(16)20(30)17-5-2-13-31-17/h2,5-7,13-14,16H,1,3-4,8-12H2/t16-/m0/s1.
What are the key properties of [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 452.50 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46517348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).