benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C33H37FN6O4 — CID 156538685

IUPACbenzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1c(CNC(=O)c2cn(C(C)(C)C)nn2)ccc(-c2ccncc2OCC2CCCN2C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C33H37FN6O4/c1-22-24(17-36-31(41)28-19-40(38-37-28)33(2,3)4)12-13-27(30(22)34)26-14-15-35-18-29(26)43-21-25-11-8-16-39(25)32(42)44-20-23-9-6-5-7-10-23/h5-7,9-10,12-15,18-19,25H,8,11,16-17,20-21H2,1-4H3,(H,36,41)
InChIKeyDPVRQBBCEABHTM-UHFFFAOYSA-N
MW600.70 g/mol
LogP5.65
Rot. Bonds9

About benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 156538685) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID156538685
Molecular FormulaC33H37FN6O4
Molecular Weight600.70 g/mol
Exact Mass600.29
IUPAC Namebenzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1c(CNC(=O)c2cn(C(C)(C)C)nn2)ccc(-c2ccncc2OCC2CCCN2C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C33H37FN6O4/c1-22-24(17-36-31(41)28-19-40(38-37-28)33(2,3)4)12-13-27(30(22)34)26-14-15-35-18-29(26)43-21-25-11-8-16-39(25)32(42)44-20-23-9-6-5-7-10-23/h5-7,9-10,12-15,18-19,25H,8,11,16-17,20-21H2,1-4H3,(H,36,41)
InChIKeyDPVRQBBCEABHTM-UHFFFAOYSA-N
XLogP5.65
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-N-[[2-methyl-4-[3-[3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide;hydrochloride
CID 162725209
1-tert-butyl-N-[[4-[3-cyano-5-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]triazole-4-carboxamide
CID 175499860
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685
benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
CID 168825823
1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
CID 156538784
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
CID 54229060
N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144126
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 156538685) is benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is Cc1c(CNC(=O)c2cn(C(C)(C)C)nn2)ccc(-c2ccncc2OCC2CCCN2C(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is DPVRQBBCEABHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-22-24(17-36-31(41)28-19-40(38-37-28)33(2,3)4)12-13-27(30(22)34)26-14-15-35-18-29(26)43-21-25-11-8-16-39(25)32(42)44-20-23-9-6-5-7-10-23/h5-7,9-10,12-15,18-19,25H,8,11,16-17,20-21H2,1-4H3,(H,36,41).
What are the key properties of benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[4-[[(1-tert-butyltriazole-4-carbonyl)amino]methyl]-2-fluoro-3-methylphenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156538685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).