[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid

C32H31F4N5O3 — CID 175784459

About [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid

[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 175784459) has the molecular formula C32H31F4N5O3 and a molecular weight of 609.62 g/mol. Its IUPAC name is [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 175784459
• Molecular Formula: C32H31F4N5O3
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.24
• IUPAC Name: [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid
• SMILES: O=C(O)N[C@@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
• InChI: InChI=1S/C32H31F4N5O3/c33-30-24-16-21(9-11-26(24)41(39-30)28-8-4-5-15-44-28)29(25(17-32(34,35)36)20-6-2-1-3-7-20)22-10-12-27(37-18-22)40-14-13-23(19-40)38-31(42)43/h1-3,6-7,9-12,16,18,23,28,38H,4-5,8,13-15,17,19H2,(H,42,43)/b29-25-/t23-,28?/m1/s1
• InChIKey: GFSDOBXAYDMVAM-OIXKFQSZSA-N
• XLogP: 7.03
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid (CID 175784459) is [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.

What is the InChIKey of [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is GFSDOBXAYDMVAM-OIXKFQSZSA-N. The full InChI is InChI=1S/C32H31F4N5O3/c33-30-24-16-21(9-11-26(24)41(39-30)28-8-4-5-15-44-28)29(25(17-32(34,35)36)20-6-2-1-3-7-20)22-10-12-27(37-18-22)40-14-13-23(19-40)38-31(42)43/h1-3,6-7,9-12,16,18,23,28,38H,4-5,8,13-15,17,19H2,(H,42,43)/b29-25-/t23-,28?/m1/s1.

What are the key properties of [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid?

[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 609.62 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 175784459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).