1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H31ClF2N8O3 — CID 163635410

About 1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163635410) has the molecular formula C28H31ClF2N8O3 and a molecular weight of 601.06 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 163635410
• Molecular Formula: C28H31ClF2N8O3
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c(Oc4c(Cl)c(F)cc5c4CN(C)N5)nccc23)CC1
• InChI: InChI=1S/C28H31ClF2N8O3/c1-4-22(40)38-7-9-39(10-8-38)26-18-5-6-32-27(42-25-19-14-37(3)35-21(19)12-20(31)23(25)29)24(18)33-28(34-26)41-15-17-11-16(30)13-36(17)2/h4-6,12,16-17,35H,1,7-11,13-15H2,2-3H3/t16-,17-/m0/s1
• InChIKey: HZQXWWRWAKZQPT-IRXDYDNUSA-N
• XLogP: 3.64
• TPSA: 99.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
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 1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 163635410) is 1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[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-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c(Oc4c(Cl)c(F)cc5c4CN(C)N5)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HZQXWWRWAKZQPT-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H31ClF2N8O3/c1-4-22(40)38-7-9-39(10-8-38)26-18-5-6-32-27(42-25-19-14-37(3)35-21(19)12-20(31)23(25)29)24(18)33-28(34-26)41-15-17-11-16(30)13-36(17)2/h4-6,12,16-17,35H,1,7-11,13-15H2,2-3H3/t16-,17-/m0/s1.

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 601.06 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-2-methyl-1,3-dihydroindazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163635410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).