tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate

C40H47ClF2N8O4 — CID 172577069

About tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate (PubChem CID 172577069) has the molecular formula C40H47ClF2N8O4 and a molecular weight of 777.32 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate
• PubChem CID: 172577069
• Molecular Formula: C40H47ClF2N8O4
• Molecular Weight: 777.32 g/mol
• Exact Mass: 776.34
• IUPAC Name: tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate
• SMILES: C[C@@H](/C=C/C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc(Cl)c4C4CC4)ncc23)C[C@@H]1CC#N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H47ClF2N8O4/c1-24(46-38(53)55-39(2,3)4)9-12-31(52)51-18-17-49(22-27(51)13-15-44)36-29-20-45-34(28-7-5-8-30(41)32(28)25-10-11-25)33(43)35(29)47-37(48-36)54-23-40-14-6-16-50(40)21-26(42)19-40/h5,7-9,12,20,24-27H,6,10-11,13-14,16-19,21-23H2,1-4H3,(H,46,53)/b12-9+/t24-,26+,27-,40-/m0/s1
• InChIKey: LSKLMXFOFCBSIC-GDUMMOBMSA-N
• XLogP: 6.72
• TPSA: 136.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.32
LogP ≤ 5	6.72
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 tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate (CID 172577069) is tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate is C[C@@H](/C=C/C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc(Cl)c4C4CC4)ncc23)C[C@@H]1CC#N)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate?

The InChIKey is LSKLMXFOFCBSIC-GDUMMOBMSA-N. The full InChI is InChI=1S/C40H47ClF2N8O4/c1-24(46-38(53)55-39(2,3)4)9-12-31(52)51-18-17-49(22-27(51)13-15-44)36-29-20-45-34(28-7-5-8-30(41)32(28)25-10-11-25)33(43)35(29)47-37(48-36)54-23-40-14-6-16-50(40)21-26(42)19-40/h5,7-9,12,20,24-27H,6,10-11,13-14,16-19,21-23H2,1-4H3,(H,46,53)/b12-9+/t24-,26+,27-,40-/m0/s1.

What are the key properties of tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate?

tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate has a molecular weight of 777.32 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,2S)-5-[(2S)-4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-5-oxopent-3-en-2-yl]carbamate is sourced from PubChem (CID 172577069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).