t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate

C26H28FN5O4S — CID 69350525

IUPACtert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate
SMILESCC1=NC(=CC=C1)C2=NN(C=C2C3=CC(=C(C=C3)F)C4=CN(C=C4)C(=O)OC(C)(C)C)S(=O)(=O)N(C)C
InChIInChI=1S/C26H28FN5O4S/c1-17-8-7-9-23(28-17)24-21(16-32(29-24)37(34,35)30(5)6)18-10-11-22(27)20(14-18)19-12-13-31(15-19)25(33)36-26(2,3)4/h7-16H,1-6H3
InChIKeyVAJIDVXRJMVQBS-UHFFFAOYSA-N
MW525.60 g/mol
LogP4.20
Rot. Bonds7

About t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate

t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate (PubChem CID 69350525) has the molecular formula C26H28FN5O4S and a molecular weight of 525.60 g/mol. Its IUPAC name is tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Namet-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate
PubChem CID69350525
Molecular FormulaC26H28FN5O4S
Molecular Weight525.60 g/mol
Exact Mass525.18
IUPAC Nametert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate
SMILESCC1=NC(=CC=C1)C2=NN(C=C2C3=CC(=C(C=C3)F)C4=CN(C=C4)C(=O)OC(C)(C)C)S(=O)(=O)N(C)C
InChIInChI=1S/C26H28FN5O4S/c1-17-8-7-9-23(28-17)24-21(16-32(29-24)37(34,35)30(5)6)18-10-11-22(27)20(14-18)19-12-13-31(15-19)25(33)36-26(2,3)4/h7-16H,1-6H3
InChIKeyVAJIDVXRJMVQBS-UHFFFAOYSA-N
XLogP4.20
TPSA108.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity908

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate?
The IUPAC name of t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate (CID 69350525) is tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate.
What is the SMILES notation for t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate?
The canonical SMILES for t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate is CC1=NC(=CC=C1)C2=NN(C=C2C3=CC(=C(C=C3)F)C4=CN(C=C4)C(=O)OC(C)(C)C)S(=O)(=O)N(C)C.
What is the InChIKey of t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate?
The InChIKey is VAJIDVXRJMVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-17-8-7-9-23(28-17)24-21(16-32(29-24)37(34,35)30(5)6)18-10-11-22(27)20(14-18)19-12-13-31(15-19)25(33)36-26(2,3)4/h7-16H,1-6H3.
What are the key properties of t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate?
t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate is sourced from PubChem (CID 69350525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).