(2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C26H29F3N6O5S2 — CID 168872925

IUPAC(2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1cccc(S(=O)(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)Nc3nc(C)c(-c4ccnc(C(C)(C)C(F)(F)F)c4)s3)C2)c1
InChIInChI=1S/C26H29F3N6O5S2/c1-14-21(15-8-9-31-20(10-15)25(2,3)26(27,28)29)41-23(32-14)33-24(37)35-13-16(11-19(35)22(30)36)34-42(38,39)18-7-5-6-17(12-18)40-4/h5-10,12,16,19,34H,11,13H2,1-4H3,(H2,30,36)(H,32,33,37)/t16-,19+/m1/s1
InChIKeyCCOARJHPCVEEOI-APWZRJJASA-N
MW626.68 g/mol
LogP3.80
Rot. Bonds8

About (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 168872925) has the molecular formula C26H29F3N6O5S2 and a molecular weight of 626.68 g/mol. Its IUPAC name is (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID168872925
Molecular FormulaC26H29F3N6O5S2
Molecular Weight626.68 g/mol
Exact Mass626.16
IUPAC Name(2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1cccc(S(=O)(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)Nc3nc(C)c(-c4ccnc(C(C)(C)C(F)(F)F)c4)s3)C2)c1
InChIInChI=1S/C26H29F3N6O5S2/c1-14-21(15-8-9-31-20(10-15)25(2,3)26(27,28)29)41-23(32-14)33-24(37)35-13-16(11-19(35)22(30)36)34-42(38,39)18-7-5-6-17(12-18)40-4/h5-10,12,16,19,34H,11,13H2,1-4H3,(H2,30,36)(H,32,33,37)/t16-,19+/m1/s1
InChIKeyCCOARJHPCVEEOI-APWZRJJASA-N
XLogP3.80
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.68
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 168872925) is (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is COc1cccc(S(=O)(=O)N[C@@H]2C[C@@H](C(N)=O)N(C(=O)Nc3nc(C)c(-c4ccnc(C(C)(C)C(F)(F)F)c4)s3)C2)c1.
What is the InChIKey of (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is CCOARJHPCVEEOI-APWZRJJASA-N. The full InChI is InChI=1S/C26H29F3N6O5S2/c1-14-21(15-8-9-31-20(10-15)25(2,3)26(27,28)29)41-23(32-14)33-24(37)35-13-16(11-19(35)22(30)36)34-42(38,39)18-7-5-6-17(12-18)40-4/h5-10,12,16,19,34H,11,13H2,1-4H3,(H2,30,36)(H,32,33,37)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 626.68 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 168872925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).