tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate

C27H32ClF2N7O4 — CID 175629514

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

tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate (PubChem CID 175629514) has the molecular formula C27H32ClF2N7O4 and a molecular weight of 592.05 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate
• PubChem CID: 175629514
• Molecular Formula: C27H32ClF2N7O4
• Molecular Weight: 592.05 g/mol
• Exact Mass: 591.22
• IUPAC Name: tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate
• SMILES: C[C@@H](Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)[nH]c(=O)c12)c1cccnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32ClF2N7O4/c1-14(16-7-5-9-31-21(16)36-25(39)41-26(2,3)4)32-22-17-19(18(30)20(28)34-23(17)38)33-24(35-22)40-13-27-8-6-10-37(27)12-15(29)11-27/h5,7,9,14-15H,6,8,10-13H2,1-4H3,(H,34,38)(H,31,36,39)(H,32,33,35)/t14-,15-,27+/m1/s1
• InChIKey: ZPLGQZVHKGFGML-RHFKOARHSA-N
• XLogP: 4.98
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.05
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate (CID 175629514) is tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate is C[C@@H](Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)[nH]c(=O)c12)c1cccnc1NC(=O)OC(C)(C)C.

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

The InChIKey is ZPLGQZVHKGFGML-RHFKOARHSA-N. The full InChI is InChI=1S/C27H32ClF2N7O4/c1-14(16-7-5-9-31-21(16)36-25(39)41-26(2,3)4)32-22-17-19(18(30)20(28)34-23(17)38)33-24(35-22)40-13-27-8-6-10-37(27)12-15(29)11-27/h5,7,9,14-15H,6,8,10-13H2,1-4H3,(H,34,38)(H,31,36,39)(H,32,33,35)/t14-,15-,27+/m1/s1.

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

tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate has a molecular weight of 592.05 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 175629514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).