tert-butyl 2-[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]pyrazolidine-1-carboxylate

C23H29ClF2N6O3 — CID 176727728

About tert-butyl 2-[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]pyrazolidine-1-carboxylate

tert-butyl 2-[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]pyrazolidine-1-carboxylate (PubChem CID 176727728) has the molecular formula C23H29ClF2N6O3 and a molecular weight of 510.97 g/mol. Its IUPAC name is tert-butyl 2-[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]pyrazolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[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]pyrazolidine-1-carboxylate
• PubChem CID: 176727728
• Molecular Formula: C23H29ClF2N6O3
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.20
• IUPAC Name: tert-butyl 2-[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]pyrazolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)ncc12
• InChI: InChI=1S/C23H29ClF2N6O3/c1-22(2,3)35-21(33)32-9-5-8-31(32)19-15-11-27-18(24)16(26)17(15)28-20(29-19)34-13-23-6-4-7-30(23)12-14(25)10-23/h11,14H,4-10,12-13H2,1-3H3/t14-,23+/m1/s1
• InChIKey: YHBALIQZLGZJTE-FATZIPQQSA-N
• XLogP: 4.13
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
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 tert-butyl 2-[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]pyrazolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[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]pyrazolidine-1-carboxylate (CID 176727728) is tert-butyl 2-[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]pyrazolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[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]pyrazolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[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]pyrazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)ncc12.

What is the InChIKey of tert-butyl 2-[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]pyrazolidine-1-carboxylate?

The InChIKey is YHBALIQZLGZJTE-FATZIPQQSA-N. The full InChI is InChI=1S/C23H29ClF2N6O3/c1-22(2,3)35-21(33)32-9-5-8-31(32)19-15-11-27-18(24)16(26)17(15)28-20(29-19)34-13-23-6-4-7-30(23)12-14(25)10-23/h11,14H,4-10,12-13H2,1-3H3/t14-,23+/m1/s1.

What are the key properties of tert-butyl 2-[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]pyrazolidine-1-carboxylate?

tert-butyl 2-[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]pyrazolidine-1-carboxylate has a molecular weight of 510.97 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[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]pyrazolidine-1-carboxylate is sourced from PubChem (CID 176727728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).