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

C28H29ClFN7O2 — CID 138658625

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

tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 138658625) has the molecular formula C28H29ClFN7O2 and a molecular weight of 550.04 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• PubChem CID: 138658625
• Molecular Formula: C28H29ClFN7O2
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.21
• IUPAC Name: tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNCc1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N
• InChI: InChI=1S/C28H29ClFN7O2/c1-16-6-25(35-27(38)39-28(3,4)5)34-17(2)22(16)13-32-11-20-15-37(36-24(20)10-31)14-18-7-19-9-21(29)12-33-26(19)23(30)8-18/h6-9,12,15,32H,11,13-14H2,1-5H3,(H,34,35,38)
• InChIKey: LUWQTZUEDMOJPV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	5.79
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]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 138658625) is tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazol-4-yl]methylamino]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]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNCc1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N.

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

The InChIKey is LUWQTZUEDMOJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c1-16-6-25(35-27(38)39-28(3,4)5)34-17(2)22(16)13-32-11-20-15-37(36-24(20)10-31)14-18-7-19-9-21(29)12-33-26(19)23(30)8-18/h6-9,12,15,32H,11,13-14H2,1-5H3,(H,34,35,38).

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

tert-butyl N-[5-[[[1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 550.04 g/mol, XLogP of 5.79, 7 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]-3-cyanopyrazol-4-yl]methylamino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 138658625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).