2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide

C27H28F3N5O5S — CID 174257486

About 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide

2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide (PubChem CID 174257486) has the molecular formula C27H28F3N5O5S and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
• PubChem CID: 174257486
• Molecular Formula: C27H28F3N5O5S
• Molecular Weight: 591.61 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
• SMILES: C=C(C)c1ccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@H](CCc2cccc(OCC(F)(F)F)c2)C3)nc1
• InChI: InChI=1S/C27H28F3N5O5S/c1-16(2)18-8-10-22(31-13-18)35-25(33-23(36)14-41(3,38)39)24-21(34-35)12-19(32-26(24)37)9-7-17-5-4-6-20(11-17)40-15-27(28,29)30/h4-6,8,10-11,13,19H,1,7,9,12,14-15H2,2-3H3,(H,32,37)(H,33,36)/t19-/m0/s1
• InChIKey: ZTABIFTXSZFGBM-IBGZPJMESA-N
• XLogP: 3.51
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide?

The IUPAC name of 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide (CID 174257486) is 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide.

What is the SMILES notation for 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide?

The canonical SMILES for 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide is C=C(C)c1ccc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@H](CCc2cccc(OCC(F)(F)F)c2)C3)nc1.

What is the InChIKey of 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide?

The InChIKey is ZTABIFTXSZFGBM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F3N5O5S/c1-16(2)18-8-10-22(31-13-18)35-25(33-23(36)14-41(3,38)39)24-21(34-35)12-19(32-26(24)37)9-7-17-5-4-6-20(11-17)40-15-27(28,29)30/h4-6,8,10-11,13,19H,1,7,9,12,14-15H2,2-3H3,(H,32,37)(H,33,36)/t19-/m0/s1.

What are the key properties of 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide?

2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide has a molecular weight of 591.61 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide is sourced from PubChem (CID 174257486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).