[(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate

C25H33ClF2N6O3 — CID 175993745

About [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate

[(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate (PubChem CID 175993745) has the molecular formula C25H33ClF2N6O3 and a molecular weight of 539.03 g/mol. Its IUPAC name is [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate.

Molecular Properties

• Compound Name: [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate
• PubChem CID: 175993745
• Molecular Formula: C25H33ClF2N6O3
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.23
• IUPAC Name: [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate
• SMILES: CC(C)(C)[C@@H]1C(OC(N)=O)CCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)ncc12
• InChI: InChI=1S/C25H33ClF2N6O3/c1-24(2,3)19-16(37-22(29)35)6-4-9-34(19)21-15-11-30-20(26)17(28)18(15)31-23(32-21)36-13-25-7-5-8-33(25)12-14(27)10-25/h11,14,16,19H,4-10,12-13H2,1-3H3,(H2,29,35)/t14-,16?,19+,25+/m1/s1
• InChIKey: IJQFBBWGPLEYND-MSZSUDKNSA-N
• XLogP: 4.25
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate?

The IUPAC name of [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate (CID 175993745) is [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate.

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

The canonical SMILES for [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate is CC(C)(C)[C@@H]1C(OC(N)=O)CCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)ncc12.

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

The InChIKey is IJQFBBWGPLEYND-MSZSUDKNSA-N. The full InChI is InChI=1S/C25H33ClF2N6O3/c1-24(2,3)19-16(37-22(29)35)6-4-9-34(19)21-15-11-30-20(26)17(28)18(15)31-23(32-21)36-13-25-7-5-8-33(25)12-14(27)10-25/h11,14,16,19H,4-10,12-13H2,1-3H3,(H2,29,35)/t14-,16?,19+,25+/m1/s1.

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

[(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate has a molecular weight of 539.03 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175993745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).