tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C28H27ClFN7O3 — CID 138658734

About tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 138658734) has the molecular formula C28H27ClFN7O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 138658734
• Molecular Formula: C28H27ClFN7O3
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.18
• IUPAC Name: tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C#N
• InChI: InChI=1S/C28H27ClFN7O3/c1-15-6-24(36-27(39)40-28(3,4)5)35-16(2)20(15)12-33-26(38)21-13-34-37(23(21)10-31)14-17-7-18-9-19(29)11-32-25(18)22(30)8-17/h6-9,11,13H,12,14H2,1-5H3,(H,33,38)(H,35,36,39)
• InChIKey: RLZCSBYXNNCKDU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 138658734) is tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C#N.

What is the InChIKey of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The InChIKey is RLZCSBYXNNCKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O3/c1-15-6-24(36-27(39)40-28(3,4)5)35-16(2)20(15)12-33-26(38)21-13-34-37(23(21)10-31)14-17-7-18-9-19(29)11-32-25(18)22(30)8-17/h6-9,11,13H,12,14H2,1-5H3,(H,33,38)(H,35,36,39).

What are the key properties of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 564.02 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 138658734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).