N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide

C21H21FN4O4 — CID 139551657

IUPACN-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n(C)c1C(=O)C(=O)N[C@H]1CCOC1
InChIInChI=1S/C21H21FN4O4/c1-11-17(20(28)24-14-4-5-16(22)13(8-14)9-23)12(2)26(3)18(11)19(27)21(29)25-15-6-7-30-10-15/h4-5,8,15H,6-7,10H2,1-3H3,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyQKHNPFYGAXMSON-HNNXBMFYSA-N
MW412.42 g/mol
LogP1.99
Rot. Bonds5

About N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide

N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide (PubChem CID 139551657) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide
PubChem CID139551657
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC NameN-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n(C)c1C(=O)C(=O)N[C@H]1CCOC1
InChIInChI=1S/C21H21FN4O4/c1-11-17(20(28)24-14-4-5-16(22)13(8-14)9-23)12(2)26(3)18(11)19(27)21(29)25-15-6-7-30-10-15/h4-5,8,15H,6-7,10H2,1-3H3,(H,24,28)(H,25,29)/t15-/m0/s1
InChIKeyQKHNPFYGAXMSON-HNNXBMFYSA-N
XLogP1.99
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-[(3-methyloxolan-3-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 139533650
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139408918
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(thian-4-ylamino)acetyl]pyrrole-3-carboxamide
CID 146450371
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide
CID 155204570
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1S,3R)-3-methylcyclopentyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 157283710
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155177230
5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450578
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
CID 139533682

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide (CID 139551657) is N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)n(C)c1C(=O)C(=O)N[C@H]1CCOC1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide?
The InChIKey is QKHNPFYGAXMSON-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-11-17(20(28)24-14-4-5-16(22)13(8-14)9-23)12(2)26(3)18(11)19(27)21(29)25-15-6-7-30-10-15/h4-5,8,15H,6-7,10H2,1-3H3,(H,24,28)(H,25,29)/t15-/m0/s1.
What are the key properties of N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide?
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 139551657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).