(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

C21H18F5N3O4 — CID 170006074

IUPAC(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N(C)c2cc3c(c(F)c2F)CC3)n1
InChIInChI=1S/C21H18F5N3O4/c1-8-5-10(21(24,25)26)7-13(27-8)29-16(17(30)18(31)20(29)33)19(32)28(2)12-6-9-3-4-11(9)14(22)15(12)23/h5-7,16-18,30-31H,3-4H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyXSPWMTBBYJFTMN-BZSNNMDCSA-N
MW471.38 g/mol
LogP1.89
Rot. Bonds3

About (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 170006074) has the molecular formula C21H18F5N3O4 and a molecular weight of 471.38 g/mol. Its IUPAC name is (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID170006074
Molecular FormulaC21H18F5N3O4
Molecular Weight471.38 g/mol
Exact Mass471.12
IUPAC Name(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N(C)c2cc3c(c(F)c2F)CC3)n1
InChIInChI=1S/C21H18F5N3O4/c1-8-5-10(21(24,25)26)7-13(27-8)29-16(17(30)18(31)20(29)33)19(32)28(2)12-6-9-3-4-11(9)14(22)15(12)23/h5-7,16-18,30-31H,3-4H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyXSPWMTBBYJFTMN-BZSNNMDCSA-N
XLogP1.89
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 170006074) is (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N(C)c2cc3c(c(F)c2F)CC3)n1.
What is the InChIKey of (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is XSPWMTBBYJFTMN-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H18F5N3O4/c1-8-5-10(21(24,25)26)7-13(27-8)29-16(17(30)18(31)20(29)33)19(32)28(2)12-6-9-3-4-11(9)14(22)15(12)23/h5-7,16-18,30-31H,3-4H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 471.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 170006074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).