(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide

C24H19F4N5O4S — CID 122685636

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cnn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C24H19F4N5O4S/c25-17-4-6-21-14(8-17)10-22(37-21)38(35,36)33-7-1-2-20(33)23(34)30-13-18-9-15(11-31-32-18)19-5-3-16(12-29-19)24(26,27)28/h3-6,8-12,20H,1-2,7,13H2,(H,30,34)/t20-/m0/s1
InChIKeyLDIVSUYXTGGLGU-FQEVSTJZSA-N
MW549.51 g/mol
LogP3.91
Rot. Bonds6

About (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685636) has the molecular formula C24H19F4N5O4S and a molecular weight of 549.51 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685636
Molecular FormulaC24H19F4N5O4S
Molecular Weight549.51 g/mol
Exact Mass549.11
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cnn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C24H19F4N5O4S/c25-17-4-6-21-14(8-17)10-22(37-21)38(35,36)33-7-1-2-20(33)23(34)30-13-18-9-15(11-31-32-18)19-5-3-16(12-29-19)24(26,27)28/h3-6,8-12,20H,1-2,7,13H2,(H,30,34)/t20-/m0/s1
InChIKeyLDIVSUYXTGGLGU-FQEVSTJZSA-N
XLogP3.91
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 122685636) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)cnn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LDIVSUYXTGGLGU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F4N5O4S/c25-17-4-6-21-14(8-17)10-22(37-21)38(35,36)33-7-1-2-20(33)23(34)30-13-18-9-15(11-31-32-18)19-5-3-16(12-29-19)24(26,27)28/h3-6,8-12,20H,1-2,7,13H2,(H,30,34)/t20-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 549.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).