trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate

C22H25FN4O3 — CID 100716722

IUPACtrans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C22H25FN4O3/c1-13-14(2)27(16-7-4-6-15(23)10-16)21(18(13)11-24)26-20(28)12-25-19-9-5-8-17(19)22(29)30-3/h4,6-7,10,17,19,25H,5,8-9,12H2,1-3H3,(H,26,28)/t17-,19-/m0/s1
InChIKeyNEVKYZMZBGFUOI-HKUYNNGSSA-N
MW412.47 g/mol
LogP2.97
Rot. Bonds6

About trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate

trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate (PubChem CID 100716722) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate
PubChem CID100716722
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nametrans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C22H25FN4O3/c1-13-14(2)27(16-7-4-6-15(23)10-16)21(18(13)11-24)26-20(28)12-25-19-9-5-8-17(19)22(29)30-3/h4,6-7,10,17,19,25H,5,8-9,12H2,1-3H3,(H,26,28)/t17-,19-/m0/s1
InChIKeyNEVKYZMZBGFUOI-HKUYNNGSSA-N
XLogP2.97
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 40757153
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 154751424
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide
CID 96529354
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 24507011
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248532
5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide
CID 24598932
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide
CID 24664271
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 112815760
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 46641697
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 46641537
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 9462365
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55845753

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate (CID 100716722) is trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1.
What is the InChIKey of trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate?
The InChIKey is NEVKYZMZBGFUOI-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-13-14(2)27(16-7-4-6-15(23)10-16)21(18(13)11-24)26-20(28)12-25-19-9-5-8-17(19)22(29)30-3/h4,6-7,10,17,19,25H,5,8-9,12H2,1-3H3,(H,26,28)/t17-,19-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate?
trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 100716722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).