(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C24H19F4N5O4S — CID 122685628

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C24H19F4N5O4S/c25-16-4-5-20-15(8-16)9-22(37-20)38(35,36)33-7-1-2-19(33)23(34)30-12-17-10-18(32-13-31-17)14-3-6-21(29-11-14)24(26,27)28/h3-6,8-11,13,19H,1-2,7,12H2,(H,30,34)/t19-/m0/s1
InChIKeyCAYAQIPSQSLKOY-IBGZPJMESA-N
MW549.51 g/mol
LogP3.91
Rot. Bonds6

About (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685628) 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-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685628
Molecular FormulaC24H19F4N5O4S
Molecular Weight549.51 g/mol
Exact Mass549.11
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C24H19F4N5O4S/c25-16-4-5-20-15(8-16)9-22(37-20)38(35,36)33-7-1-2-19(33)23(34)30-12-17-10-18(32-13-31-17)14-3-6-21(29-11-14)24(26,27)28/h3-6,8-11,13,19H,1-2,7,12H2,(H,30,34)/t19-/m0/s1
InChIKeyCAYAQIPSQSLKOY-IBGZPJMESA-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-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 122685628) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CAYAQIPSQSLKOY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19F4N5O4S/c25-16-4-5-20-15(8-16)9-22(37-20)38(35,36)33-7-1-2-19(33)23(34)30-12-17-10-18(32-13-31-17)14-3-6-21(29-11-14)24(26,27)28/h3-6,8-11,13,19H,1-2,7,12H2,(H,30,34)/t19-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-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-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).