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

C30H31FN4O6S — CID 122686159

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(OCc2ccc(N3CCOCC3)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C30H31FN4O6S/c31-24-7-8-27-23(16-24)17-29(41-27)42(37,38)35-10-2-5-26(35)30(36)33-18-21-3-1-4-25(15-21)40-20-22-6-9-28(32-19-22)34-11-13-39-14-12-34/h1,3-4,6-9,15-17,19,26H,2,5,10-14,18,20H2,(H,33,36)/t26-/m0/s1
InChIKeyPDZKYWMIKCIXGI-SANMLTNESA-N
MW594.67 g/mol
LogP3.85
Rot. Bonds9

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

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122686159) has the molecular formula C30H31FN4O6S and a molecular weight of 594.67 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122686159
Molecular FormulaC30H31FN4O6S
Molecular Weight594.67 g/mol
Exact Mass594.19
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(OCc2ccc(N3CCOCC3)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C30H31FN4O6S/c31-24-7-8-27-23(16-24)17-29(41-27)42(37,38)35-10-2-5-26(35)30(36)33-18-21-3-1-4-25(15-21)40-20-22-6-9-28(32-19-22)34-11-13-39-14-12-34/h1,3-4,6-9,15-17,19,26H,2,5,10-14,18,20H2,(H,33,36)/t26-/m0/s1
InChIKeyPDZKYWMIKCIXGI-SANMLTNESA-N
XLogP3.85
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122686159) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(OCc2ccc(N3CCOCC3)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PDZKYWMIKCIXGI-SANMLTNESA-N. The full InChI is InChI=1S/C30H31FN4O6S/c31-24-7-8-27-23(16-24)17-29(41-27)42(37,38)35-10-2-5-26(35)30(36)33-18-21-3-1-4-25(15-21)40-20-22-6-9-28(32-19-22)34-11-13-39-14-12-34/h1,3-4,6-9,15-17,19,26H,2,5,10-14,18,20H2,(H,33,36)/t26-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[(6-morpholin-4-yl-3-pyridinyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).