tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate

C21H27FN4O3 — CID 75537481

IUPACtert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(NCc2ccccc2F)nc1
InChIInChI=1S/C21H27FN4O3/c1-21(2,3)29-20(28)23-12-6-9-19(27)26-16-10-11-18(25-14-16)24-13-15-7-4-5-8-17(15)22/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyLQQCXUTZPBDZBW-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate (PubChem CID 75537481) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate
PubChem CID75537481
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Nametert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(NCc2ccccc2F)nc1
InChIInChI=1S/C21H27FN4O3/c1-21(2,3)29-20(28)23-12-6-9-19(27)26-16-10-11-18(25-14-16)24-13-15-7-4-5-8-17(15)22/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyLQQCXUTZPBDZBW-UHFFFAOYSA-N
XLogP4.08
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[(2-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012243
2-(2-fluorophenyl)-N-[6-(3-methylbutylamino)-3-pyridinyl]acetamide
CID 113015117
2-(2-fluorophenyl)-N-[6-(2-methylpropylamino)-3-pyridinyl]acetamide
CID 113009631
tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
CID 107243153
tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate
CID 70983473
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
N-[5-[(2-fluorophenyl)methylamino]-2-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 113027011
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182
tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,4-dihydro-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate
CID 70983411
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate (CID 75537481) is tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(NCc2ccccc2F)nc1.
What is the InChIKey of tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate?
The InChIKey is LQQCXUTZPBDZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-21(2,3)29-20(28)23-12-6-9-19(27)26-16-10-11-18(25-14-16)24-13-15-7-4-5-8-17(15)22/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate has a molecular weight of 402.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 75537481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).