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

C42H53N9O5 — CID 143852029

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

acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide (PubChem CID 143852029) has the molecular formula C42H53N9O5 and a molecular weight of 763.94 g/mol. Its IUPAC name is acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide.

Molecular Properties

• Compound Name: acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide
• PubChem CID: 143852029
• Molecular Formula: C42H53N9O5
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.42
• IUPAC Name: acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide
• SMILES: C#C.CC.CC(C)Oc1ccc(-c2n[nH]c3ccc(NC=O)cc23)cn1.CO[C@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CCO)n4)cc3)CC2)C1
• InChI: InChI=1S/C22H29N5O3.C16H16N4O2.C2H6.C2H2/c1-30-20-8-9-25(14-20)15-21(29)26-10-6-18(7-11-26)17-2-4-19(5-3-17)22-23-16-27(24-22)12-13-28;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;2*1-2/h2-6,16,20,28H,7-15H2,1H3;3-10H,1-2H3,(H,18,21)(H,19,20);1-2H3;1-2H/t20-;;;/m0.../s1
• InChIKey: STVAWRUKZHSOQS-MLQCRBJCSA-N
• XLogP: 5.53
• TPSA: 163.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide (CID 143852029) is acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide.

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

The canonical SMILES for acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide is C#C.CC.CC(C)Oc1ccc(-c2n[nH]c3ccc(NC=O)cc23)cn1.CO[C@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CCO)n4)cc3)CC2)C1.

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

The InChIKey is STVAWRUKZHSOQS-MLQCRBJCSA-N. The full InChI is InChI=1S/C22H29N5O3.C16H16N4O2.C2H6.C2H2/c1-30-20-8-9-25(14-20)15-21(29)26-10-6-18(7-11-26)17-2-4-19(5-3-17)22-23-16-27(24-22)12-13-28;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;2*1-2/h2-6,16,20,28H,7-15H2,1H3;3-10H,1-2H3,(H,18,21)(H,19,20);1-2H3;1-2H/t20-;;;/m0.../s1.

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

acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide has a molecular weight of 763.94 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;1-[4-[4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]formamide is sourced from PubChem (CID 143852029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).