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

C32H34ClF3N6O4 — CID 126740657

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

(1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 126740657) has the molecular formula C32H34ClF3N6O4 and a molecular weight of 659.11 g/mol. Its IUPAC name is (1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 126740657
• Molecular Formula: C32H34ClF3N6O4
• Molecular Weight: 659.11 g/mol
• Exact Mass: 658.23
• IUPAC Name: (1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: C=CC(=O)Nc1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N[C@H]4CC)nc(N)n2)C(F)(F)F)c1
• InChI: InChI=1S/C32H34ClF3N6O4/c1-3-24-31(17-23(39-24)29(44)45)10-12-42(13-11-31)25-16-27(41-30(37)40-25)46-28(32(34,35)36)21-9-8-19(33)15-22(21)18-6-5-7-20(14-18)38-26(43)4-2/h4-9,14-16,23-24,28,39H,2-3,10-13,17H2,1H3,(H,38,43)(H,44,45)(H2,37,40,41)/t23?,24-,28+/m0/s1
• InChIKey: DPMGOLUBYLADJI-OVEGVSRSSA-N
• XLogP: 6.00
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.11
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 126740657) is (1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for (1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is C=CC(=O)Nc1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N[C@H]4CC)nc(N)n2)C(F)(F)F)c1.

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

The InChIKey is DPMGOLUBYLADJI-OVEGVSRSSA-N. The full InChI is InChI=1S/C32H34ClF3N6O4/c1-3-24-31(17-23(39-24)29(44)45)10-12-42(13-11-31)25-16-27(41-30(37)40-25)46-28(32(34,35)36)21-9-8-19(33)15-22(21)18-6-5-7-20(14-18)38-26(43)4-2/h4-9,14-16,23-24,28,39H,2-3,10-13,17H2,1H3,(H,38,43)(H,44,45)(H2,37,40,41)/t23?,24-,28+/m0/s1.

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

(1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 659.11 g/mol, XLogP of 6.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(prop-2-enoylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 126740657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).