N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide

C21H15Cl2F4N5O3 — CID 169110154

IUPACN-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide
SMILESNc1c(F)ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c1C(=O)N(N)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H15Cl2F4N5O3/c22-11-7-14(30-18(23)17(11)33)19(34)31-13-6-5-12(24)16(28)15(13)20(35)32(29)8-9-3-1-2-4-10(9)21(25,26)27/h1-7,33H,8,28-29H2,(H,31,34)
InChIKeyBDWHHAURNDSPKK-UHFFFAOYSA-N
MW532.28 g/mol
LogP4.60
Rot. Bonds5

About N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide

N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide (PubChem CID 169110154) has the molecular formula C21H15Cl2F4N5O3 and a molecular weight of 532.28 g/mol. Its IUPAC name is N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide
PubChem CID169110154
Molecular FormulaC21H15Cl2F4N5O3
Molecular Weight532.28 g/mol
Exact Mass531.05
IUPAC NameN-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide
SMILESNc1c(F)ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c1C(=O)N(N)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H15Cl2F4N5O3/c22-11-7-14(30-18(23)17(11)33)19(34)31-13-6-5-12(24)16(28)15(13)20(35)32(29)8-9-3-1-2-4-10(9)21(25,26)27/h1-7,33H,8,28-29H2,(H,31,34)
InChIKeyBDWHHAURNDSPKK-UHFFFAOYSA-N
XLogP4.60
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.28
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 174112658
CID 174112658
5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 169110308
CID 174112655
CID 174112655
5-amino-N-[2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 81319297
2-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801601
N-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-2-(2-fluorophenyl)acetamide
CID 113001024
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814
4-amino-3-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 62679068
4-chloro-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxamide
CID 86920890
4,6-dichloro-N-[8-fluoro-2-methyl-3-[(1-methylindazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
CID 163301195
2,4-difluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 8896585

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide (CID 169110154) is N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide is Nc1c(F)ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c1C(=O)N(N)Cc1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide?
The InChIKey is BDWHHAURNDSPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F4N5O3/c22-11-7-14(30-18(23)17(11)33)19(34)31-13-6-5-12(24)16(28)15(13)20(35)32(29)8-9-3-1-2-4-10(9)21(25,26)27/h1-7,33H,8,28-29H2,(H,31,34).
What are the key properties of N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide?
N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide has a molecular weight of 532.28 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 169110154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).