tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate

C26H28ClFN6O4 — CID 165133538

About tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate

tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate (PubChem CID 165133538) has the molecular formula C26H28ClFN6O4 and a molecular weight of 543.00 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate
• PubChem CID: 165133538
• Molecular Formula: C26H28ClFN6O4
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.18
• IUPAC Name: tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate
• SMILES: CN1C(=O)CN(c2cc(C3CC3)cn3cc(CNc4cc(NC(=O)OC(C)(C)C)cc(F)c4Cl)nc23)C1=O
• InChI: InChI=1S/C26H28ClFN6O4/c1-26(2,3)38-24(36)31-16-8-18(28)22(27)19(9-16)29-10-17-12-33-11-15(14-5-6-14)7-20(23(33)30-17)34-13-21(35)32(4)25(34)37/h7-9,11-12,14,29H,5-6,10,13H2,1-4H3,(H,31,36)
• InChIKey: NWQHEXHINCSYIY-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate (CID 165133538) is tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate is CN1C(=O)CN(c2cc(C3CC3)cn3cc(CNc4cc(NC(=O)OC(C)(C)C)cc(F)c4Cl)nc23)C1=O.

What is the InChIKey of tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate?

The InChIKey is NWQHEXHINCSYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O4/c1-26(2,3)38-24(36)31-16-8-18(28)22(27)19(9-16)29-10-17-12-33-11-15(14-5-6-14)7-20(23(33)30-17)34-13-21(35)32(4)25(34)37/h7-9,11-12,14,29H,5-6,10,13H2,1-4H3,(H,31,36).

What are the key properties of tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate?

tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate has a molecular weight of 543.00 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-3-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-5-fluorophenyl]carbamate is sourced from PubChem (CID 165133538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).