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

C38H49N9O3S — CID 143851881

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

ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 143851881) has the molecular formula C38H49N9O3S and a molecular weight of 711.94 g/mol. Its IUPAC name is ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 143851881
• Molecular Formula: C38H49N9O3S
• Molecular Weight: 711.94 g/mol
• Exact Mass: 711.37
• IUPAC Name: ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: CC.COc1ccc(-c2n[nH]c3ccc(NC=O)cc23)cn1.CS.C[C@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
• InChI: InChI=1S/C21H27N5O.C14H12N4O2.C2H6.CH4S/c1-16-7-10-25(13-16)14-20(27)26-11-8-18(9-12-26)17-3-5-19(6-4-17)21-22-15-24(2)23-21;1-20-13-5-2-9(7-15-13)14-11-6-10(16-8-19)3-4-12(11)17-18-14;2*1-2/h3-6,8,15-16H,7,9-14H2,1-2H3;2-8H,1H3,(H,16,19)(H,17,18);1-2H3;2H,1H3/t16-;;;/m0.../s1
• InChIKey: BFHINTVOGMSISL-OKUPDQQSSA-N
• XLogP: 6.21
• TPSA: 134.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.94
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 143851881) is ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

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

The canonical SMILES for ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC.COc1ccc(-c2n[nH]c3ccc(NC=O)cc23)cn1.CS.C[C@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.

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

The InChIKey is BFHINTVOGMSISL-OKUPDQQSSA-N. The full InChI is InChI=1S/C21H27N5O.C14H12N4O2.C2H6.CH4S/c1-16-7-10-25(13-16)14-20(27)26-11-8-18(9-12-26)17-3-5-19(6-4-17)21-22-15-24(2)23-21;1-20-13-5-2-9(7-15-13)14-11-6-10(16-8-19)3-4-12(11)17-18-14;2*1-2/h3-6,8,15-16H,7,9-14H2,1-2H3;2-8H,1H3,(H,16,19)(H,17,18);1-2H3;2H,1H3/t16-;;;/m0.../s1.

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

ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 711.94 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanethiol;N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]formamide;2-[(3S)-3-methylpyrrolidin-1-yl]-1-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 143851881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).