(3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C30H33ClF3N5O5 — CID 155126740

About (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126740) has the molecular formula C30H33ClF3N5O5 and a molecular weight of 636.07 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126740
• Molecular Formula: C30H33ClF3N5O5
• Molecular Weight: 636.07 g/mol
• Exact Mass: 635.21
• IUPAC Name: (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: COCCOc1cccc(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
• InChI: InChI=1S/C30H33ClF3N5O5/c1-42-11-12-43-20-4-2-3-18(13-20)22-14-19(31)5-6-21(22)26(30(32,33)34)44-25-15-24(37-28(35)38-25)39-9-7-29(8-10-39)16-23(27(40)41)36-17-29/h2-6,13-15,23,26,36H,7-12,16-17H2,1H3,(H,40,41)(H2,35,37,38)/t23-,26?/m0/s1
• InChIKey: MVHXWQHVTQNQRV-ZZHFZYNASA-N
• XLogP: 5.12
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.07
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126740) is (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is COCCOc1cccc(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1.

What is the InChIKey of (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is MVHXWQHVTQNQRV-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H33ClF3N5O5/c1-42-11-12-43-20-4-2-3-18(13-20)22-14-19(31)5-6-21(22)26(30(32,33)34)44-25-15-24(37-28(35)38-25)39-9-7-29(8-10-39)16-23(27(40)41)36-17-29/h2-6,13-15,23,26,36H,7-12,16-17H2,1H3,(H,40,41)(H2,35,37,38)/t23-,26?/m0/s1.

What are the key properties of (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 636.07 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(2-methoxyethoxy)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).