tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate

C32H41N5O4 — CID 22249195

IUPACtert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1C(C)(C)C
InChIInChI=1S/C32H41N5O4/c1-31(2,3)26-19-23(11-12-27(26)40-21-24-9-8-18-37(24)30(39)41-32(4,5)6)36-29(38)25-10-7-15-34-28(25)35-20-22-13-16-33-17-14-22/h7,10-17,19,24H,8-9,18,20-21H2,1-6H3,(H,34,35)(H,36,38)
InChIKeyCSQZJFXVJCLZRI-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.42
Rot. Bonds8

About tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 22249195) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID22249195
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Nametert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1C(C)(C)C
InChIInChI=1S/C32H41N5O4/c1-31(2,3)26-19-23(11-12-27(26)40-21-24-9-8-18-37(24)30(39)41-32(4,5)6)36-29(38)25-10-7-15-34-28(25)35-20-22-13-16-33-17-14-22/h7,10-17,19,24H,8-9,18,20-21H2,1-6H3,(H,34,35)(H,36,38)
InChIKeyCSQZJFXVJCLZRI-UHFFFAOYSA-N
XLogP6.42
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 87108248
N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959098
tert-butyl (2R)-2-[[4-phenylmethoxy-3-(pyridin-3-ylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86668200
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498918
N-(1-acetyl-2,3-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249437
N-[3-(fluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 70907405
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 20773471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 22249195) is tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CSQZJFXVJCLZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-31(2,3)26-19-23(11-12-27(26)40-21-24-9-8-18-37(24)30(39)41-32(4,5)6)36-29(38)25-10-7-15-34-28(25)35-20-22-13-16-33-17-14-22/h7,10-17,19,24H,8-9,18,20-21H2,1-6H3,(H,34,35)(H,36,38).
What are the key properties of tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22249195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).