1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C83H83Cl3F7N23O9 — CID 161375402

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 161375402) has the molecular formula C83H83Cl3F7N23O9 and a molecular weight of 1786.07 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161375402
• Molecular Formula: C83H83Cl3F7N23O9
• Molecular Weight: 1786.07 g/mol
• Exact Mass: 1783.57
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CN(C)C[C@H]3C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c(Oc4c(C)c(Cl)cc5[nH]ncc45)cccc23)CC1.C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C)C[C@H]3C(F)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C29H32ClN7O3.C27H25ClF4N8O3.C27H26ClF3N8O3/c1-4-25(38)36-11-13-37(14-12-36)28-20-8-5-9-24(40-27-18(2)22(30)15-23-21(27)16-31-34-23)26(20)32-29(33-28)39-17-19-7-6-10-35(19)3;1-3-20(41)39-6-8-40(9-7-39)24-14-4-5-33-25(43-23-15-11-34-37-18(15)10-17(29)21(23)28)22(14)35-26(36-24)42-19-13-38(2)12-16(19)27(30,31)32;1-3-20(40)38-6-8-39(9-7-38)25-14-4-5-32-26(42-23-15-11-33-36-18(15)10-17(29)21(23)28)22(14)34-27(35-25)41-19-13-37(2)12-16(19)24(30)31/h4-5,8-9,15-16,19H,1,6-7,10-14,17H2,2-3H3,(H,31,34);3-5,10-11,16,19H,1,6-9,12-13H2,2H3,(H,34,37);3-5,10-11,16,19,24H,1,6-9,12-13H2,2H3,(H,33,36)/t19-;16-,19?;16-,19-/m111/s1
• InChIKey: VQZYQHDMOILIKD-BMTRXFPWSA-N
• XLogP: 12.65
• TPSA: 324.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1786.07
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 161375402) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CN(C)C[C@H]3C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c(Oc4c(C)c(Cl)cc5[nH]ncc45)cccc23)CC1.C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C)C[C@H]3C(F)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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VQZYQHDMOILIKD-BMTRXFPWSA-N. The full InChI is InChI=1S/C29H32ClN7O3.C27H25ClF4N8O3.C27H26ClF3N8O3/c1-4-25(38)36-11-13-37(14-12-36)28-20-8-5-9-24(40-27-18(2)22(30)15-23-21(27)16-31-34-23)26(20)32-29(33-28)39-17-19-7-6-10-35(19)3;1-3-20(41)39-6-8-40(9-7-39)24-14-4-5-33-25(43-23-15-11-34-37-18(15)10-17(29)21(23)28)22(14)35-26(36-24)42-19-13-38(2)12-16(19)27(30,31)32;1-3-20(40)38-6-8-39(9-7-38)25-14-4-5-32-26(42-23-15-11-33-36-18(15)10-17(29)21(23)28)22(14)34-27(35-25)41-19-13-37(2)12-16(19)24(30)31/h4-5,8-9,15-16,19H,1,6-7,10-14,17H2,2-3H3,(H,31,34);3-5,10-11,16,19H,1,6-9,12-13H2,2H3,(H,34,37);3-5,10-11,16,19,24H,1,6-9,12-13H2,2H3,(H,33,36)/t19-;16-,19?;16-,19-/m111/s1.

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3S,4R)-4-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1786.07 g/mol, XLogP of 12.65, 20 rotatable bonds, 3 hydrogen bond donors, and 26 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-(difluoromethyl)-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161375402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).