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

C22H17F4N5O4S — CID 122686107

IUPAC(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)19-8-14-7-16(23)2-3-18(14)35-19)20(32)28-9-13-4-5-27-17(6-13)15-10-29-21(30-11-15)22(24,25)26/h2-8,10-12,31H,9H2,1H3,(H,28,32)/t12-/m0/s1
InChIKeyNAUGRLRELRFLLJ-LBPRGKRZSA-N
MW523.47 g/mol
LogP3.43
Rot. Bonds7

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

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide (PubChem CID 122686107) 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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide
PubChem CID122686107
Molecular FormulaC22H17F4N5O4S
Molecular Weight523.47 g/mol
Exact Mass523.09
IUPAC Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)19-8-14-7-16(23)2-3-18(14)35-19)20(32)28-9-13-4-5-27-17(6-13)15-10-29-21(30-11-15)22(24,25)26/h2-8,10-12,31H,9H2,1H3,(H,28,32)/t12-/m0/s1
InChIKeyNAUGRLRELRFLLJ-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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide (CID 122686107) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide?
The InChIKey is NAUGRLRELRFLLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)19-8-14-7-16(23)2-3-18(14)35-19)20(32)28-9-13-4-5-27-17(6-13)15-10-29-21(30-11-15)22(24,25)26/h2-8,10-12,31H,9H2,1H3,(H,28,32)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]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-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 122686107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).