tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate

C29H32BrF6N5O3 — CID 172816305

About tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate

tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate (PubChem CID 172816305) has the molecular formula C29H32BrF6N5O3 and a molecular weight of 692.50 g/mol. Its IUPAC name is tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate
• PubChem CID: 172816305
• Molecular Formula: C29H32BrF6N5O3
• Molecular Weight: 692.50 g/mol
• Exact Mass: 691.16
• IUPAC Name: tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](c2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C2C(=CC=C(OC)N2N)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32BrF6N5O3/c1-6-18-13-19(24-22(7-8-23(43-5)41(24)37)40(18)26(42)44-27(2,3)4)25-38-14-20(30)21(39-25)11-15-9-16(28(31,32)33)12-17(10-15)29(34,35)36/h7-10,12,14,18-19,24H,6,11,13,37H2,1-5H3/t18-,19+,24?/m1/s1
• InChIKey: SVXMTCYUPWMPHH-WEAPTXNRSA-N
• XLogP: 7.30
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.50
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate (CID 172816305) is tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate is CC[C@@H]1C[C@H](c2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C2C(=CC=C(OC)N2N)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate?

The InChIKey is SVXMTCYUPWMPHH-WEAPTXNRSA-N. The full InChI is InChI=1S/C29H32BrF6N5O3/c1-6-18-13-19(24-22(7-8-23(43-5)41(24)37)40(18)26(42)44-27(2,3)4)25-38-14-20(30)21(39-25)11-15-9-16(28(31,32)33)12-17(10-15)29(34,35)36/h7-10,12,14,18-19,24H,6,11,13,37H2,1-5H3/t18-,19+,24?/m1/s1.

What are the key properties of tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate?

tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate has a molecular weight of 692.50 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-5-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]-2-ethyl-6-methoxy-2,3,4,4a-tetrahydro-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 172816305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).