N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide

C16H18BrFN4O — CID 110187575

IUPACN-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide
SMILESNc1nc(NCc2ccc(F)cc2)ccc1NC(=O)CCCBr
InChIInChI=1S/C16H18BrFN4O/c17-9-1-2-15(23)21-13-7-8-14(22-16(13)19)20-10-11-3-5-12(18)6-4-11/h3-8H,1-2,9-10H2,(H,21,23)(H3,19,20,22)
InChIKeyCBRNVDUBCPHACY-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.53
Rot. Bonds7

About N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide

N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide (PubChem CID 110187575) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide.

Molecular Properties

Compound NameN-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide
PubChem CID110187575
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC NameN-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide
SMILESNc1nc(NCc2ccc(F)cc2)ccc1NC(=O)CCCBr
InChIInChI=1S/C16H18BrFN4O/c17-9-1-2-15(23)21-13-7-8-14(22-16(13)19)20-10-11-3-5-12(18)6-4-11/h3-8H,1-2,9-10H2,(H,21,23)(H3,19,20,22)
InChIKeyCBRNVDUBCPHACY-UHFFFAOYSA-N
XLogP3.53
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]urea
CID 67981379
ethane;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 153394509
cyclohexyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 110186504
2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261412
3-bromopropyl N-[2-amino-6-(benzylamino)-3-pyridinyl]carbamate
CID 110187378
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate
CID 131740296
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid
CID 87118898
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;2-hydroxybenzoic acid
CID 66706287
1-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 110187236
2-(3,4-difluorophenyl)-N-[2-(dimethylamino)-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]acetamide
CID 42636408
3-bromo-N-[(4-fluorophenyl)methyl]propanamide
CID 82109688
phenyl N-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]carbamate
CID 110186262

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide?
The IUPAC name of N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide (CID 110187575) is N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide.
What is the SMILES notation for N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide?
The canonical SMILES for N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide is Nc1nc(NCc2ccc(F)cc2)ccc1NC(=O)CCCBr.
What is the InChIKey of N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide?
The InChIKey is CBRNVDUBCPHACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O/c17-9-1-2-15(23)21-13-7-8-14(22-16(13)19)20-10-11-3-5-12(18)6-4-11/h3-8H,1-2,9-10H2,(H,21,23)(H3,19,20,22).
What are the key properties of N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide?
N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide has a molecular weight of 381.25 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-bromobutanamide is sourced from PubChem (CID 110187575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).