tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate

C27H31ClFN5O3 — CID 118211014

About tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 118211014) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate
• PubChem CID: 118211014
• Molecular Formula: C27H31ClFN5O3
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.21
• IUPAC Name: tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate
• SMILES: CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31ClFN5O3/c1-16(2)19-15-33-23(18-12-17(28)6-7-21(18)29)13-24(19)34-22-8-9-30-14-20(22)25(35)31-10-11-32-26(36)37-27(3,4)5/h6-9,12-16H,10-11H2,1-5H3,(H,31,35)(H,32,36)(H,30,33,34)
• InChIKey: NUVPAWNZKYSCFY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate (CID 118211014) is tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate is CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate?

The InChIKey is NUVPAWNZKYSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-16(2)19-15-33-23(18-12-17(28)6-7-21(18)29)13-24(19)34-22-8-9-30-14-20(22)25(35)31-10-11-32-26(36)37-27(3,4)5/h6-9,12-16H,10-11H2,1-5H3,(H,31,35)(H,32,36)(H,30,33,34).

What are the key properties of tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 528.03 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 118211014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).