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

C39H49N9O6 — CID 143851926

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

2,2-dihydroxy-2-[(3S)-3-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide (PubChem CID 143851926) has the molecular formula C39H49N9O6 and a molecular weight of 739.88 g/mol. Its IUPAC name is 2,2-dihydroxy-2-[(3S)-3-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide.

Molecular Properties

• Compound Name: 2,2-dihydroxy-2-[(3S)-3-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide
• PubChem CID: 143851926
• Molecular Formula: C39H49N9O6
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.38
• IUPAC Name: 2,2-dihydroxy-2-[(3S)-3-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide
• SMILES: CC(C)Oc1ccc(C2NNc3ccc(NC=O)cc32)cn1.CO[C@H]1CCN(C(O)(O)C(=O)N2CC=C(c3ccc(-c4ncn(C(C)C)n4)cc3)CC2)C1
• InChI: InChI=1S/C23H31N5O4.C16H18N4O2/c1-16(2)28-15-24-21(25-28)19-6-4-17(5-7-19)18-8-11-26(12-9-18)22(29)23(30,31)27-13-10-20(14-27)32-3;1-10(2)22-15-6-3-11(8-17-15)16-13-7-12(18-9-21)4-5-14(13)19-20-16/h4-8,15-16,20,30-31H,9-14H2,1-3H3;3-10,16,19-20H,1-2H3,(H,18,21)/t20-;/m0./s1
• InChIKey: MFABWWDFQLEQLA-BDQAORGHSA-N
• XLogP: 3.96
• TPSA: 179.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	3.96
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-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide?

The IUPAC name of 2,2-dihydroxy-2-[(3S)-3-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide (CID 143851926) is 2,2-dihydroxy-2-[(3S)-3-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide.

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

The canonical SMILES for 2,2-dihydroxy-2-[(3S)-3-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide is CC(C)Oc1ccc(C2NNc3ccc(NC=O)cc32)cn1.CO[C@H]1CCN(C(O)(O)C(=O)N2CC=C(c3ccc(-c4ncn(C(C)C)n4)cc3)CC2)C1.

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

The InChIKey is MFABWWDFQLEQLA-BDQAORGHSA-N. The full InChI is InChI=1S/C23H31N5O4.C16H18N4O2/c1-16(2)28-15-24-21(25-28)19-6-4-17(5-7-19)18-8-11-26(12-9-18)22(29)23(30,31)27-13-10-20(14-27)32-3;1-10(2)22-15-6-3-11(8-17-15)16-13-7-12(18-9-21)4-5-14(13)19-20-16/h4-8,15-16,20,30-31H,9-14H2,1-3H3;3-10,16,19-20H,1-2H3,(H,18,21)/t20-;/m0./s1.

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

2,2-dihydroxy-2-[(3S)-3-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide has a molecular weight of 739.88 g/mol, XLogP of 3.96, 11 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-methoxypyrrolidin-1-yl]-1-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]formamide is sourced from PubChem (CID 143851926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).