2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide

C40H47N9O4 — CID 91429564

About 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide

2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide (PubChem CID 91429564) has the molecular formula C40H47N9O4 and a molecular weight of 717.88 g/mol. Its IUPAC name is 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide
• PubChem CID: 91429564
• Molecular Formula: C40H47N9O4
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.38
• IUPAC Name: 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide
• SMILES: C=C(C(=O)NC1C=Cc2[nH]nc(-c3ccc(OC(C)C)nc3)c2C1)C1(OC)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CC)n4)cc3)CC2)C1
• InChI: InChI=1S/C40H47N9O4/c1-6-49-25-42-38(46-49)30-9-7-28(8-10-30)29-15-18-48(19-16-29)36(50)23-47-20-17-40(24-47,52-5)27(4)39(51)43-32-12-13-34-33(21-32)37(45-44-34)31-11-14-35(41-22-31)53-26(2)3/h7-15,22,25-26,32H,4,6,16-21,23-24H2,1-3,5H3,(H,43,51)(H,44,45)
• InChIKey: MTCVWEMSWLJWSK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide?

The IUPAC name of 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide (CID 91429564) is 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide.

What is the SMILES notation for 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide?

The canonical SMILES for 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide is C=C(C(=O)NC1C=Cc2[nH]nc(-c3ccc(OC(C)C)nc3)c2C1)C1(OC)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(CC)n4)cc3)CC2)C1.

What is the InChIKey of 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide?

The InChIKey is MTCVWEMSWLJWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N9O4/c1-6-49-25-42-38(46-49)30-9-7-28(8-10-30)29-15-18-48(19-16-29)36(50)23-47-20-17-40(24-47,52-5)27(4)39(51)43-32-12-13-34-33(21-32)37(45-44-34)31-11-14-35(41-22-31)53-26(2)3/h7-15,22,25-26,32H,4,6,16-21,23-24H2,1-3,5H3,(H,43,51)(H,44,45).

What are the key properties of 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide?

2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide has a molecular weight of 717.88 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[4-(1-ethyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-4,5-dihydro-1H-indazol-5-yl]prop-2-enamide is sourced from PubChem (CID 91429564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).