(2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal

C30H31ClF3N5O3 — CID 143577193

About (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal

(2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal (PubChem CID 143577193) has the molecular formula C30H31ClF3N5O3 and a molecular weight of 602.06 g/mol. Its IUPAC name is (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal.

Molecular Properties

• Compound Name: (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal
• PubChem CID: 143577193
• Molecular Formula: C30H31ClF3N5O3
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.21
• IUPAC Name: (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal
• SMILES: CN(Cc1c(C[C@H](C=O)CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)cc(Cl)c2[nH]ncc12)CC(F)(F)F
• InChI: InChI=1S/C30H31ClF3N5O3/c1-38(17-30(32,33)34)15-24-21(13-25(31)28-23(24)14-35-37-28)10-18(16-40)11-27(41)39-8-6-19(7-9-39)22-12-20-4-2-3-5-26(20)36-29(22)42/h2-5,12-14,16,18-19H,6-11,15,17H2,1H3,(H,35,37)(H,36,42)/t18-/m0/s1
• InChIKey: XMZHDVFBIGWKCZ-SFHVURJKSA-N
• XLogP: 5.21
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal?

The IUPAC name of (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal (CID 143577193) is (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal.

What is the SMILES notation for (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal?

The canonical SMILES for (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal is CN(Cc1c(C[C@H](C=O)CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)cc(Cl)c2[nH]ncc12)CC(F)(F)F.

What is the InChIKey of (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal?

The InChIKey is XMZHDVFBIGWKCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C30H31ClF3N5O3/c1-38(17-30(32,33)34)15-24-21(13-25(31)28-23(24)14-35-37-28)10-18(16-40)11-27(41)39-8-6-19(7-9-39)22-12-20-4-2-3-5-26(20)36-29(22)42/h2-5,12-14,16,18-19H,6-11,15,17H2,1H3,(H,35,37)(H,36,42)/t18-/m0/s1.

What are the key properties of (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal?

(2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal has a molecular weight of 602.06 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal is sourced from PubChem (CID 143577193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).