N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide

C22H20F3N5O2S — CID 123557128

IUPACN-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide
SMILESCCn1cc(-c2ccnc(N)c2)c(C2=C(F)C(NS(=O)(=O)c3cc(F)ccc3F)=CCC2)n1
InChIInChI=1S/C22H20F3N5O2S/c1-2-30-12-16(13-8-9-27-20(26)10-13)22(28-30)15-4-3-5-18(21(15)25)29-33(31,32)19-11-14(23)6-7-17(19)24/h5-12,29H,2-4H2,1H3,(H2,26,27)
InChIKeyIHONVHLGHJRGFH-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.16
Rot. Bonds6

About N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide

N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide (PubChem CID 123557128) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide
PubChem CID123557128
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC NameN-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide
SMILESCCn1cc(-c2ccnc(N)c2)c(C2=C(F)C(NS(=O)(=O)c3cc(F)ccc3F)=CCC2)n1
InChIInChI=1S/C22H20F3N5O2S/c1-2-30-12-16(13-8-9-27-20(26)10-13)22(28-30)15-4-3-5-18(21(15)25)29-33(31,32)19-11-14(23)6-7-17(19)24/h5-12,29H,2-4H2,1H3,(H2,26,27)
InChIKeyIHONVHLGHJRGFH-UHFFFAOYSA-N
XLogP4.16
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide (CID 123557128) is N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide is CCn1cc(-c2ccnc(N)c2)c(C2=C(F)C(NS(=O)(=O)c3cc(F)ccc3F)=CCC2)n1.
What is the InChIKey of N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide?
The InChIKey is IHONVHLGHJRGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c1-2-30-12-16(13-8-9-27-20(26)10-13)22(28-30)15-4-3-5-18(21(15)25)29-33(31,32)19-11-14(23)6-7-17(19)24/h5-12,29H,2-4H2,1H3,(H2,26,27).
What are the key properties of N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide?
N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide has a molecular weight of 475.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-6-fluorocyclohexa-1,5-dien-1-yl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 123557128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).