ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C27H35FN6O2 — CID 170954933

IUPACethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCC.Cc1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3ccncc3F)cc2)C(C)C)nn1
InChIInChI=1S/C25H29FN6O2.C2H6/c1-16(2)23(32-15-17(3)29-30-32)25(34)31-12-4-5-22(31)24(33)28-13-18-6-8-19(9-7-18)20-10-11-27-14-21(20)26;1-2/h6-11,14-16,22-23H,4-5,12-13H2,1-3H3,(H,28,33);1-2H3
InChIKeyGFVNHHORBGBCOZ-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.32
Rot. Bonds7

About ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 170954933) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID170954933
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Nameethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCC.Cc1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3ccncc3F)cc2)C(C)C)nn1
InChIInChI=1S/C25H29FN6O2.C2H6/c1-16(2)23(32-15-17(3)29-30-32)25(34)31-12-4-5-22(31)24(33)28-13-18-6-8-19(9-7-18)20-10-11-27-14-21(20)26;1-2/h6-11,14-16,22-23H,4-5,12-13H2,1-3H3,(H,28,33);1-2H3
InChIKeyGFVNHHORBGBCOZ-UHFFFAOYSA-N
XLogP4.32
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309321
1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
(2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170955664
tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170955918
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142597208
1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142365638
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-1-(2-cyclopentylpropanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358234
(2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955810
(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170955144

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 170954933) is ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is CC.Cc1cn(C(C(=O)N2CCCC2C(=O)NCc2ccc(-c3ccncc3F)cc2)C(C)C)nn1.
What is the InChIKey of ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GFVNHHORBGBCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2.C2H6/c1-16(2)23(32-15-17(3)29-30-32)25(34)31-12-4-5-22(31)24(33)28-13-18-6-8-19(9-7-18)20-10-11-27-14-21(20)26;1-2/h6-11,14-16,22-23H,4-5,12-13H2,1-3H3,(H,28,33);1-2H3.
What are the key properties of ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[4-(3-fluoro-4-pyridinyl)phenyl]methyl]-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).