(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide

C22H17F4N5O4S — CID 122685753

IUPAC(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1
InChIInChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)20-7-13-6-15(23)3-5-19(13)35-20)21(32)28-10-16-8-18(30-11-29-16)17-4-2-14(9-27-17)22(24,25)26/h2-9,11-12,31H,10H2,1H3,(H,28,32)/t12-/m0/s1
InChIKeyFZJMSMMFKRDBPH-LBPRGKRZSA-N
MW523.47 g/mol
LogP3.43
Rot. Bonds7

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 122685753) has the molecular formula C22H17F4N5O4S and a molecular weight of 523.47 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide
PubChem CID122685753
Molecular FormulaC22H17F4N5O4S
Molecular Weight523.47 g/mol
Exact Mass523.09
IUPAC Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1
InChIInChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)20-7-13-6-15(23)3-5-19(13)35-20)21(32)28-10-16-8-18(30-11-29-16)17-4-2-14(9-27-17)22(24,25)26/h2-9,11-12,31H,10H2,1H3,(H,28,32)/t12-/m0/s1
InChIKeyFZJMSMMFKRDBPH-LBPRGKRZSA-N
XLogP3.43
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide (CID 122685753) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ncn1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is FZJMSMMFKRDBPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)20-7-13-6-15(23)3-5-19(13)35-20)21(32)28-10-16-8-18(30-11-29-16)17-4-2-14(9-27-17)22(24,25)26/h2-9,11-12,31H,10H2,1H3,(H,28,32)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 523.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 122685753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).