1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H29ClF2N8O3 — CID 158590085

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158590085) has the molecular formula C28H29ClF2N8O3 and a molecular weight of 599.04 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158590085
• Molecular Formula: C28H29ClF2N8O3
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.20
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C)C[C@H]3C(C)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C28H29ClF2N8O3/c1-4-22(40)38-7-9-39(10-8-38)26-16-5-6-32-27(42-25-17-12-33-36-20(17)11-19(31)23(25)29)24(16)34-28(35-26)41-21-14-37(3)13-18(21)15(2)30/h4-6,11-12,15,18,21H,1,7-10,13-14H2,2-3H3,(H,33,36)/t15?,18-,21+/m0/s1
• InChIKey: DEJGQOGEXRYHAM-RJJXBHFZSA-N
• XLogP: 3.99
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158590085) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C)C[C@H]3C(C)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is DEJGQOGEXRYHAM-RJJXBHFZSA-N. The full InChI is InChI=1S/C28H29ClF2N8O3/c1-4-22(40)38-7-9-39(10-8-38)26-16-5-6-32-27(42-25-17-12-33-36-20(17)11-19(31)23(25)29)24(16)34-28(35-26)41-21-14-37(3)13-18(21)15(2)30/h4-6,11-12,15,18,21H,1,7-10,13-14H2,2-3H3,(H,33,36)/t15?,18-,21+/m0/s1.

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 599.04 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(1-fluoroethyl)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158590085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).