N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine

C18H18BrF2N5O — CID 50995473

IUPACN-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine
SMILESFC(F)CNCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C18H18BrF2N5O/c19-16-14(6-5-13-17(16)24-25-26(13)10-11-3-4-11)27-18-12(2-1-7-23-18)8-22-9-15(20)21/h1-2,5-7,11,15,22H,3-4,8-10H2
InChIKeyPFSVUOPGHWEPEC-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.15
Rot. Bonds8

About N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine

N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine (PubChem CID 50995473) has the molecular formula C18H18BrF2N5O and a molecular weight of 438.28 g/mol. Its IUPAC name is N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine
PubChem CID50995473
Molecular FormulaC18H18BrF2N5O
Molecular Weight438.28 g/mol
Exact Mass437.07
IUPAC NameN-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine
SMILESFC(F)CNCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C18H18BrF2N5O/c19-16-14(6-5-13-17(16)24-25-26(13)10-11-3-4-11)27-18-12(2-1-7-23-18)8-22-9-15(20)21/h1-2,5-7,11,15,22H,3-4,8-10H2
InChIKeyPFSVUOPGHWEPEC-UHFFFAOYSA-N
XLogP4.15
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine (CID 50995473) is N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine is FC(F)CNCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine?
The InChIKey is PFSVUOPGHWEPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N5O/c19-16-14(6-5-13-17(16)24-25-26(13)10-11-3-4-11)27-18-12(2-1-7-23-18)8-22-9-15(20)21/h1-2,5-7,11,15,22H,3-4,8-10H2.
What are the key properties of N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine?
N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine has a molecular weight of 438.28 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 50995473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).