8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C54H57Cl2F4N15O5 — CID 161439171

About 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 161439171) has the molecular formula C54H57Cl2F4N15O5 and a molecular weight of 1143.05 g/mol. Its IUPAC name is 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161439171
• Molecular Formula: C54H57Cl2F4N15O5
• Molecular Weight: 1143.05 g/mol
• Exact Mass: 1141.40
• IUPAC Name: 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-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@]3(F)CCCN(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.CN1CCC[C@@](F)(COc2nc(N3CCCCC3)c3ccnc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1
• InChI: InChI=1S/C28H29ClF2N8O3.C26H28ClF2N7O2/c1-3-21(40)38-9-11-39(12-10-38)25-17-5-7-32-26(42-24-18-14-33-36-20(18)13-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)6-4-8-37(2)15-28;1-35-9-5-7-26(29,14-35)15-37-25-32-21-16(23(33-25)36-10-3-2-4-11-36)6-8-30-24(21)38-22-17-13-31-34-19(17)12-18(28)20(22)27/h3,5,7,13-14H,1,4,6,8-12,15-16H2,2H3,(H,33,36);6,8,12-13H,2-5,7,9-11,14-15H2,1H3,(H,31,34)/t28-;26-/m00/s1
• InChIKey: VZAUMFVEGHVSNK-AUJUAMIJSA-N
• XLogP: 9.42
• TPSA: 204.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.05
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 161439171) is 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-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@]3(F)CCCN(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.CN1CCC[C@@](F)(COc2nc(N3CCCCC3)c3ccnc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1.

What is the InChIKey of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VZAUMFVEGHVSNK-AUJUAMIJSA-N. The full InChI is InChI=1S/C28H29ClF2N8O3.C26H28ClF2N7O2/c1-3-21(40)38-9-11-39(12-10-38)25-17-5-7-32-26(42-24-18-14-33-36-20(18)13-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)6-4-8-37(2)15-28;1-35-9-5-7-26(29,14-35)15-37-25-32-21-16(23(33-25)36-10-3-2-4-11-36)6-8-30-24(21)38-22-17-13-31-34-19(17)12-18(28)20(22)27/h3,5,7,13-14H,1,4,6,8-12,15-16H2,2H3,(H,33,36);6,8,12-13H,2-5,7,9-11,14-15H2,1H3,(H,31,34)/t28-;26-/m00/s1.

What are the key properties of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1143.05 g/mol, XLogP of 9.42, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperidin-1-ylpyrido[3,4-d]pyrimidine;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161439171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).