[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate

C31H37Cl2F2N3O9P+ — CID 59283181

IUPAC[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(C[n+]2cc(Cl)c(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)c(Cl)c2)c(OCOP(=O)(O)O)c1
InChIInChI=1S/C31H36Cl2F2N3O9P/c1-31(2,3)36-12-24(39)19-6-7-21(26(10-19)45-17-46-48(41,42)43)13-38-14-22(32)28(23(33)15-38)37-29(40)20-8-9-25(47-30(34)35)27(11-20)44-16-18-4-5-18/h6-11,14-15,18,24,30,36,39H,4-5,12-13,16-17H2,1-3H3,(H2,41,42,43)/p+1
InChIKeyNJOIJJBAQYQMDB-UHFFFAOYSA-O
MW735.52 g/mol
LogP5.84
Rot. Bonds16

About [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate (PubChem CID 59283181) has the molecular formula C31H37Cl2F2N3O9P+ and a molecular weight of 735.52 g/mol. Its IUPAC name is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate
PubChem CID59283181
Molecular FormulaC31H37Cl2F2N3O9P+
Molecular Weight735.52 g/mol
Exact Mass734.16
IUPAC Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(C[n+]2cc(Cl)c(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)c(Cl)c2)c(OCOP(=O)(O)O)c1
InChIInChI=1S/C31H36Cl2F2N3O9P/c1-31(2,3)36-12-24(39)19-6-7-21(26(10-19)45-17-46-48(41,42)43)13-38-14-22(32)28(23(33)15-38)37-29(40)20-8-9-25(47-30(34)35)27(11-20)44-16-18-4-5-18/h6-11,14-15,18,24,30,36,39H,4-5,12-13,16-17H2,1-3H3,(H2,41,42,43)/p+1
InChIKeyNJOIJJBAQYQMDB-UHFFFAOYSA-O
XLogP5.84
TPSA159.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.52
LogP ≤ 55.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate with MolForge

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

Launch Full Analysis

Related Compounds

sodium;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide;hydroxide
CID 137440562
3-(2-cyclopropylethyl)-N-(3,5-dichloro-1-ethylpyridin-1-ium-4-yl)-4-(difluoromethoxy)benzamide
CID 142964369
N-(3-chloro-5-iodo-4-pyridinyl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 70344985
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate
CID 90160974
4-(cyclopropylmethoxy)-N-[3,5-dichloro-2-(3-diethoxyphosphorylpropoxy)-4-pyridinyl]-3-(difluoromethoxy)benzamide
CID 59809750
(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol
CID 129109350
[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
CID 134323952
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide
CID 159312390
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate
CID 78104819
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-hydroxy-4-methoxybenzoate
CID 90187261
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate
CID 140642645

Frequently Asked Questions

What is the IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate?
The IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate (CID 59283181) is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate?
The canonical SMILES for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate is CC(C)(C)NCC(O)c1ccc(C[n+]2cc(Cl)c(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)c(Cl)c2)c(OCOP(=O)(O)O)c1.
What is the InChIKey of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate?
The InChIKey is NJOIJJBAQYQMDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36Cl2F2N3O9P/c1-31(2,3)36-12-24(39)19-6-7-21(26(10-19)45-17-46-48(41,42)43)13-38-14-22(32)28(23(33)15-38)37-29(40)20-8-9-25(47-30(34)35)27(11-20)44-16-18-4-5-18/h6-11,14-15,18,24,30,36,39H,4-5,12-13,16-17H2,1-3H3,(H2,41,42,43)/p+1.
What are the key properties of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate?
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate has a molecular weight of 735.52 g/mol, XLogP of 5.84, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]pyridin-1-ium-1-yl]methyl]phenoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 59283181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).