1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea

C28H28F2N6O2 — CID 25066669

About 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea

1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea (PubChem CID 25066669) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea
• PubChem CID: 25066669
• Molecular Formula: C28H28F2N6O2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cc(Oc3cccnc3)c(F)cc2F)n(-c2ccc3c(c2)CCNC3)n1
• InChI: InChI=1S/C28H28F2N6O2/c1-28(2,3)25-14-26(36(35-25)19-7-6-18-15-32-10-8-17(18)11-19)34-27(37)33-23-13-24(22(30)12-21(23)29)38-20-5-4-9-31-16-20/h4-7,9,11-14,16,32H,8,10,15H2,1-3H3,(H2,33,34,37)
• InChIKey: DTBMCGGZWMJTJA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea?

The IUPAC name of 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea (CID 25066669) is 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cc(Oc3cccnc3)c(F)cc2F)n(-c2ccc3c(c2)CCNC3)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea?

The InChIKey is DTBMCGGZWMJTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-28(2,3)25-14-26(36(35-25)19-7-6-18-15-32-10-8-17(18)11-19)34-27(37)33-23-13-24(22(30)12-21(23)29)38-20-5-4-9-31-16-20/h4-7,9,11-14,16,32H,8,10,15H2,1-3H3,(H2,33,34,37).

What are the key properties of 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea?

1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea has a molecular weight of 518.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea is sourced from PubChem (CID 25066669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).