[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate

C17H17Cl2FN4O3 — CID 130448052

IUPAC[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate
SMILESNc1nc(F)ccc1NC(=O)CCCOC(=O)NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H17Cl2FN4O3/c18-11-6-10(7-12(19)8-11)9-22-17(26)27-5-1-2-15(25)23-13-3-4-14(20)24-16(13)21/h3-4,6-8H,1-2,5,9H2,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyKOSKINTYIBJQQR-UHFFFAOYSA-N
MW415.25 g/mol
LogP3.75
Rot. Bonds7

About [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate

[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate (PubChem CID 130448052) has the molecular formula C17H17Cl2FN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate
PubChem CID130448052
Molecular FormulaC17H17Cl2FN4O3
Molecular Weight415.25 g/mol
Exact Mass414.07
IUPAC Name[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate
SMILESNc1nc(F)ccc1NC(=O)CCCOC(=O)NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H17Cl2FN4O3/c18-11-6-10(7-12(19)8-11)9-22-17(26)27-5-1-2-15(25)23-13-3-4-14(20)24-16(13)21/h3-4,6-8H,1-2,5,9H2,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyKOSKINTYIBJQQR-UHFFFAOYSA-N
XLogP3.75
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate
CID 130474678
tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate
CID 118878817
2-(3-chlorophenyl)-N-(2,6-difluoro-3-pyridinyl)acetamide
CID 103097835
2-hydroxyethyl N-[(3-chloro-4-fluorophenyl)methyl]carbamate
CID 79349579
N-(4-chloro-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide
CID 2165687
N-(2-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63685216
N-(2-amino-4-fluorophenyl)-4-methoxybutanamide
CID 16785231
2-amino-N-(2-amino-6-chloro-3-pyridinyl)acetamide
CID 163544169
N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide
CID 110187575
4-(6-chloro-1H-benzimidazol-2-yl)-N-[(3,5-dichlorophenyl)methyl]butanamide
CID 130474693
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 842100
N-(5-chloro-2-fluorophenyl)-4-(4-fluorophenoxy)butanamide
CID 46535270

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate?
The IUPAC name of [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate (CID 130448052) is [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate?
The canonical SMILES for [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate is Nc1nc(F)ccc1NC(=O)CCCOC(=O)NCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate?
The InChIKey is KOSKINTYIBJQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN4O3/c18-11-6-10(7-12(19)8-11)9-22-17(26)27-5-1-2-15(25)23-13-3-4-14(20)24-16(13)21/h3-4,6-8H,1-2,5,9H2,(H2,21,24)(H,22,26)(H,23,25).
What are the key properties of [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate?
[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate has a molecular weight of 415.25 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 130448052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).