3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate

C21H27FN4O3 — CID 90690209

IUPAC3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate
SMILESCCC(C)(CC)OC(=O)Nc1cccc(CCNC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C21H27FN4O3/c1-4-21(3,5-2)29-20(28)26-18-11-7-9-16(24-18)12-13-23-19(27)25-17-10-6-8-15(22)14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H2,23,25,27)(H,24,26,28)
InChIKeyFNPIMJKCKHDTGU-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.71
Rot. Bonds8

About 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate

3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate (PubChem CID 90690209) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate
PubChem CID90690209
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate
SMILESCCC(C)(CC)OC(=O)Nc1cccc(CCNC(=O)Nc2cccc(F)c2)n1
InChIInChI=1S/C21H27FN4O3/c1-4-21(3,5-2)29-20(28)26-18-11-7-9-16(24-18)12-13-23-19(27)25-17-10-6-8-15(22)14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H2,23,25,27)(H,24,26,28)
InChIKeyFNPIMJKCKHDTGU-UHFFFAOYSA-N
XLogP4.71
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
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CID 91244941
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
1-(3-fluorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
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2,2-dimethyl-N-[6-[3-[(3-methylphenyl)carbamoylamino]propyl]-2-pyridinyl]propanamide
CID 143998085
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
CID 56923369
1-[2-(diethylamino)ethyl]-3-(3-fluorophenyl)urea
CID 44755798
1-(3-aminobutyl)-3-(3-fluorophenyl)urea
CID 63253702
1-[2-[(3,5-dimethyl-4-pyridinyl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 134359780
1-(3-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231550
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate (CID 90690209) is 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate is CCC(C)(CC)OC(=O)Nc1cccc(CCNC(=O)Nc2cccc(F)c2)n1.
What is the InChIKey of 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate?
The InChIKey is FNPIMJKCKHDTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-4-21(3,5-2)29-20(28)26-18-11-7-9-16(24-18)12-13-23-19(27)25-17-10-6-8-15(22)14-17/h6-11,14H,4-5,12-13H2,1-3H3,(H2,23,25,27)(H,24,26,28).
What are the key properties of 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate?
3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate has a molecular weight of 402.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl N-[6-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 90690209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).