1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C69H78F4N12O5 — CID 168899637

About 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 168899637) has the molecular formula C69H78F4N12O5 and a molecular weight of 1231.45 g/mol. Its IUPAC name is 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 168899637
• Molecular Formula: C69H78F4N12O5
• Molecular Weight: 1231.45 g/mol
• Exact Mass: 1230.62
• IUPAC Name: 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3nc(-c4cc(O)cc(C[C@H]5CC5CC5CC[C@@]6(COc7nc(N8CC9CCC(C8)N9)c8cc(F)c(-c9cc(O)cc(C)c9C9CC9)nc8n7)C[C@@H](F)CN56)c4C4CC4)c(F)cc13)C2
• InChI: InChI=1S/C69H78F4N12O5/c1-3-57(88)85-47-11-12-48(85)33-82(32-47)65-54-25-56(73)61(76-63(54)77-66(80-65)89-34-68-14-4-16-83(68)28-42(70)26-68)52-23-50(87)21-41(59(52)38-7-8-38)19-39-18-40(39)20-46-13-15-69(27-43(71)29-84(46)69)35-90-67-78-62-53(64(79-67)81-30-44-9-10-45(31-81)74-44)24-55(72)60(75-62)51-22-49(86)17-36(2)58(51)37-5-6-37/h3,17,21-25,37-40,42-48,74,86-87H,1,4-16,18-20,26-35H2,2H3/t39-,40?,42-,43-,44?,45?,46?,47?,48?,68+,69+/m1/s1
• InChIKey: ICUJRSYFTSIFGB-XVXOJXCVSA-N
• XLogP: 10.30
• TPSA: 181.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.45
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 168899637) is 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3nc(-c4cc(O)cc(C[C@H]5CC5CC5CC[C@@]6(COc7nc(N8CC9CCC(C8)N9)c8cc(F)c(-c9cc(O)cc(C)c9C9CC9)nc8n7)C[C@@H](F)CN56)c4C4CC4)c(F)cc13)C2.

What is the InChIKey of 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is ICUJRSYFTSIFGB-XVXOJXCVSA-N. The full InChI is InChI=1S/C69H78F4N12O5/c1-3-57(88)85-47-11-12-48(85)33-82(32-47)65-54-25-56(73)61(76-63(54)77-66(80-65)89-34-68-14-4-16-83(68)28-42(70)26-68)52-23-50(87)21-41(59(52)38-7-8-38)19-39-18-40(39)20-46-13-15-69(27-43(71)29-84(46)69)35-90-67-78-62-53(64(79-67)81-30-44-9-10-45(31-81)74-44)24-55(72)60(75-62)51-22-49(86)17-36(2)58(51)37-5-6-37/h3,17,21-25,37-40,42-48,74,86-87H,1,4-16,18-20,26-35H2,2H3/t39-,40?,42-,43-,44?,45?,46?,47?,48?,68+,69+/m1/s1.

What are the key properties of 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 1231.45 g/mol, XLogP of 10.30, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[2-cyclopropyl-3-[[(1R)-2-[[(6R,8S)-8-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-yl]oxymethyl]-6-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]cyclopropyl]methyl]-5-hydroxyphenyl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 168899637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).