2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide

C35H41N9O5S — CID 143851974

About 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide

2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide (PubChem CID 143851974) has the molecular formula C35H41N9O5S and a molecular weight of 699.84 g/mol. Its IUPAC name is 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide.

Molecular Properties

• Compound Name: 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide
• PubChem CID: 143851974
• Molecular Formula: C35H41N9O5S
• Molecular Weight: 699.84 g/mol
• Exact Mass: 699.30
• IUPAC Name: 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide
• SMILES: COc1ccc(C2NNc3ccc(NC=O)cc32)cn1.CS[C@H]1CCN(C(O)(O)C(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
• InChI: InChI=1S/C21H27N5O3S.C14H14N4O2/c1-24-14-22-19(23-24)17-5-3-15(4-6-17)16-7-10-25(11-8-16)20(27)21(28,29)26-12-9-18(13-26)30-2;1-20-13-5-2-9(7-15-13)14-11-6-10(16-8-19)3-4-12(11)17-18-14/h3-7,14,18,28-29H,8-13H2,1-2H3;2-8,14,17-18H,1H3,(H,16,19)/t18-;/m0./s1
• InChIKey: DAMMIFKXVACUBW-FERBBOLQSA-N
• XLogP: 2.85
• TPSA: 170.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide?

The IUPAC name of 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide (CID 143851974) is 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide.

What is the SMILES notation for 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide?

The canonical SMILES for 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide is COc1ccc(C2NNc3ccc(NC=O)cc32)cn1.CS[C@H]1CCN(C(O)(O)C(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.

What is the InChIKey of 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide?

The InChIKey is DAMMIFKXVACUBW-FERBBOLQSA-N. The full InChI is InChI=1S/C21H27N5O3S.C14H14N4O2/c1-24-14-22-19(23-24)17-5-3-15(4-6-17)16-7-10-25(11-8-16)20(27)21(28,29)26-12-9-18(13-26)30-2;1-20-13-5-2-9(7-15-13)14-11-6-10(16-8-19)3-4-12(11)17-18-14/h3-7,14,18,28-29H,8-13H2,1-2H3;2-8,14,17-18H,1H3,(H,16,19)/t18-;/m0./s1.

What are the key properties of 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide?

2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide has a molecular weight of 699.84 g/mol, XLogP of 2.85, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dihydroxy-2-[(3S)-3-methylsulfanylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide is sourced from PubChem (CID 143851974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).