[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate

C27H26F4N6O4S — CID 53340931

IUPAC[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
SMILESCCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N(COC(=O)CN(C)C)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C27H26F4N6O4S/c1-4-36-13-18(16-9-10-33-23(32)11-16)27(34-36)25-20(30)7-8-21(26(25)31)37(15-41-24(38)14-35(2)3)42(39,40)22-12-17(28)5-6-19(22)29/h5-13H,4,14-15H2,1-3H3,(H2,32,33)
InChIKeyURVKNMHVCMFBNC-UHFFFAOYSA-N
MW606.60 g/mol
LogP4.03
Rot. Bonds10

About [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate

[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate (PubChem CID 53340931) has the molecular formula C27H26F4N6O4S and a molecular weight of 606.60 g/mol. Its IUPAC name is [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
PubChem CID53340931
Molecular FormulaC27H26F4N6O4S
Molecular Weight606.60 g/mol
Exact Mass606.17
IUPAC Name[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate
SMILESCCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N(COC(=O)CN(C)C)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C27H26F4N6O4S/c1-4-36-13-18(16-9-10-33-23(32)11-16)27(34-36)25-20(30)7-8-21(26(25)31)37(15-41-24(38)14-35(2)3)42(39,40)22-12-17(28)5-6-19(22)29/h5-13H,4,14-15H2,1-3H3,(H2,32,33)
InChIKeyURVKNMHVCMFBNC-UHFFFAOYSA-N
XLogP4.03
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate?
The IUPAC name of [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate (CID 53340931) is [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate is CCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N(COC(=O)CN(C)C)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate?
The InChIKey is URVKNMHVCMFBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O4S/c1-4-36-13-18(16-9-10-33-23(32)11-16)27(34-36)25-20(30)7-8-21(26(25)31)37(15-41-24(38)14-35(2)3)42(39,40)22-12-17(28)5-6-19(22)29/h5-13H,4,14-15H2,1-3H3,(H2,32,33).
What are the key properties of [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate?
[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate has a molecular weight of 606.60 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-N-(2,5-difluorophenyl)sulfonyl-2,4-difluoroanilino]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 53340931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).