(3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide

C30H33F3N6O2 — CID 153492874

About (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide

(3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide (PubChem CID 153492874) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
• PubChem CID: 153492874
• Molecular Formula: C30H33F3N6O2
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.26
• IUPAC Name: (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
• SMILES: C[C@H](c1ccc(N2CCN[C@@H](C)C2)cc1)C(Cc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)C(N)=O
• InChI: InChI=1S/C30H33F3N6O2/c1-19-17-38(15-14-35-19)23-9-7-22(8-10-23)20(2)25(28(34)40)16-27-37-26-4-3-13-36-29(26)39(27)18-21-5-11-24(12-6-21)41-30(31,32)33/h3-13,19-20,25,35H,14-18H2,1-2H3,(H2,34,40)/t19-,20+,25?/m0/s1
• InChIKey: KTQXRHMRQNIRKH-KYWQPSMRSA-N
• XLogP: 4.62
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?

The IUPAC name of (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide (CID 153492874) is (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide.

What is the SMILES notation for (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?

The canonical SMILES for (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide is C[C@H](c1ccc(N2CCN[C@@H](C)C2)cc1)C(Cc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)C(N)=O.

What is the InChIKey of (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?

The InChIKey is KTQXRHMRQNIRKH-KYWQPSMRSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-19-17-38(15-14-35-19)23-9-7-22(8-10-23)20(2)25(28(34)40)16-27-37-26-4-3-13-36-29(26)39(27)18-21-5-11-24(12-6-21)41-30(31,32)33/h3-13,19-20,25,35H,14-18H2,1-2H3,(H2,34,40)/t19-,20+,25?/m0/s1.

What are the key properties of (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?

(3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide has a molecular weight of 566.63 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide is sourced from PubChem (CID 153492874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).