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

C28H29ClFN7O4 — CID 138658606

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

tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 138658606) has the molecular formula C28H29ClFN7O4 and a molecular weight of 582.04 g/mol. Its IUPAC name is tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 138658606
• Molecular Formula: C28H29ClFN7O4
• Molecular Weight: 582.04 g/mol
• Exact Mass: 581.20
• IUPAC Name: tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-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)=O
• InChI: InChI=1S/C28H29ClFN7O4/c1-14-6-22(36-27(40)41-28(3,4)5)35-15(2)19(14)11-33-26(39)20-12-34-37(24(20)25(31)38)13-16-7-17-9-18(29)10-32-23(17)21(30)8-16/h6-10,12H,11,13H2,1-5H3,(H2,31,38)(H,33,39)(H,35,36,40)
• InChIKey: IWZXGXAOSRELQH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 154.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 138658606) is tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-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)=O.

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

The InChIKey is IWZXGXAOSRELQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O4/c1-14-6-22(36-27(40)41-28(3,4)5)35-15(2)19(14)11-33-26(39)20-12-34-37(24(20)25(31)38)13-16-7-17-9-18(29)10-32-23(17)21(30)8-16/h6-10,12H,11,13H2,1-5H3,(H2,31,38)(H,33,39)(H,35,36,40).

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

tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 582.04 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 138658606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).