tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate

C29H43FN8O5 — CID 118622342

IUPACtert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCC4CCCC4)nn3)c(=O)c2)CC1
InChIInChI=1S/C29H43FN8O5/c1-29(2,3)43-28(42)37-14-12-35(13-15-37)20-25(39)32-23-9-11-36(26(40)16-23)10-8-22(30)18-38-19-24(33-34-38)27(41)31-17-21-6-4-5-7-21/h9,11,16,19,21-22H,4-8,10,12-15,17-18,20H2,1-3H3,(H,31,41)(H,32,39)
InChIKeyWPBMQPXGOWZPEW-UHFFFAOYSA-N
MW602.71 g/mol
LogP2.28
Rot. Bonds11

About tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 118622342) has the molecular formula C29H43FN8O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID118622342
Molecular FormulaC29H43FN8O5
Molecular Weight602.71 g/mol
Exact Mass602.33
IUPAC Nametert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCC4CCCC4)nn3)c(=O)c2)CC1
InChIInChI=1S/C29H43FN8O5/c1-29(2,3)43-28(42)37-14-12-35(13-15-37)20-25(39)32-23-9-11-36(26(40)16-23)10-8-22(30)18-38-19-24(33-34-38)27(41)31-17-21-6-4-5-7-21/h9,11,16,19,21-22H,4-8,10,12-15,17-18,20H2,1-3H3,(H,31,41)(H,32,39)
InChIKeyWPBMQPXGOWZPEW-UHFFFAOYSA-N
XLogP2.28
TPSA143.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[1-[4-(4-carbamoyltriazol-1-yl)-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 118622134
tert-butyl 4-[2-[[1-[3-fluoro-4-[4-(5-hydroxy-4,4-dimethylpentanoyl)triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 161413102
tert-butyl 4-[2-[[3-fluoro-1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 118622335
1-[2-fluoro-4-[4-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622517
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 158228719
1-[4-[4-[(2-cyclopentylacetyl)amino]-6-oxopyridazin-1-yl]-2-fluorobutyl]triazole-4-carboxylic acid
CID 118622464
1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622540
1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118622281
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
CID 118638897
tert-butyl (3R)-3-[[[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 155957953
dilithium;1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[4-[4-[(2-cyclobutylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]triazole-4-carboxylate;hydroxide
CID 159470363
1-(cyclopentylmethyl)-N-(cyclopropylmethyl)triazole-4-carboxamide
CID 163349645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate (CID 118622342) is tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCC4CCCC4)nn3)c(=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is WPBMQPXGOWZPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FN8O5/c1-29(2,3)43-28(42)37-14-12-35(13-15-37)20-25(39)32-23-9-11-36(26(40)16-23)10-8-22(30)18-38-19-24(33-34-38)27(41)31-17-21-6-4-5-7-21/h9,11,16,19,21-22H,4-8,10,12-15,17-18,20H2,1-3H3,(H,31,41)(H,32,39).
What are the key properties of tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 602.71 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-[4-[4-(cyclopentylmethylcarbamoyl)triazol-1-yl]-3-fluorobutyl]-2-oxo-4-pyridinyl]amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 118622342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).