(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide

C26H27FN6O7S — CID 134543055

IUPAC(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cc2N2C[C@H](O)CC2=O)nnc1-c1ccco1
InChIInChI=1S/C26H27FN6O7S/c1-15(10-18-19(11-16(27)13-28-18)32-14-17(34)12-23(32)35)41(36,37)31-26-30-29-25(22-8-5-9-40-22)33(26)24-20(38-2)6-4-7-21(24)39-3/h4-9,11,13,15,17,34H,10,12,14H2,1-3H3,(H,30,31)/t15-,17-/m1/s1
InChIKeyPUCSGXKSCWRFGP-NVXWUHKLSA-N
MW586.60 g/mol
LogP2.55
Rot. Bonds10

About (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide

(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide (PubChem CID 134543055) has the molecular formula C26H27FN6O7S and a molecular weight of 586.60 g/mol. Its IUPAC name is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide.

Molecular Properties

Compound Name(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide
PubChem CID134543055
Molecular FormulaC26H27FN6O7S
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC Name(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cc2N2C[C@H](O)CC2=O)nnc1-c1ccco1
InChIInChI=1S/C26H27FN6O7S/c1-15(10-18-19(11-16(27)13-28-18)32-14-17(34)12-23(32)35)41(36,37)31-26-30-29-25(22-8-5-9-40-22)33(26)24-20(38-2)6-4-7-21(24)39-3/h4-9,11,13,15,17,34H,10,12,14H2,1-3H3,(H,30,31)/t15-,17-/m1/s1
InChIKeyPUCSGXKSCWRFGP-NVXWUHKLSA-N
XLogP2.55
TPSA161.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The IUPAC name of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide (CID 134543055) is (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide.
What is the SMILES notation for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The canonical SMILES for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ncc(F)cc2N2C[C@H](O)CC2=O)nnc1-c1ccco1.
What is the InChIKey of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The InChIKey is PUCSGXKSCWRFGP-NVXWUHKLSA-N. The full InChI is InChI=1S/C26H27FN6O7S/c1-15(10-18-19(11-16(27)13-28-18)32-14-17(34)12-23(32)35)41(36,37)31-26-30-29-25(22-8-5-9-40-22)33(26)24-20(38-2)6-4-7-21(24)39-3/h4-9,11,13,15,17,34H,10,12,14H2,1-3H3,(H,30,31)/t15-,17-/m1/s1.
What are the key properties of (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide?
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide has a molecular weight of 586.60 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide is sourced from PubChem (CID 134543055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).