5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C21H14ClF3N8O2 — CID 157032743

About 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157032743) has the molecular formula C21H14ClF3N8O2 and a molecular weight of 502.84 g/mol. Its IUPAC name is 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 157032743
• Molecular Formula: C21H14ClF3N8O2
• Molecular Weight: 502.84 g/mol
• Exact Mass: 502.09
• IUPAC Name: 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
• SMILES: O=c1[nH]cc(-c2cc([C@@H]3C[C@H]3c3cc4c(cn3)cnn4CC(F)(F)F)c3ncc(Cl)n3n2)c(=O)[nH]1
• InChI: InChI=1S/C21H14ClF3N8O2/c22-17-7-27-18-12(2-15(31-33(17)18)13-6-28-20(35)30-19(13)34)10-1-11(10)14-3-16-9(4-26-14)5-29-32(16)8-21(23,24)25/h2-7,10-11H,1,8H2,(H2,28,30,34,35)/t10-,11-/m1/s1
• InChIKey: CJFIHNAUVSKAGW-GHMZBOCLSA-N
• XLogP: 3.00
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.84
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157032743) is 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@@H]3C[C@H]3c3cc4c(cn3)cnn4CC(F)(F)F)c3ncc(Cl)n3n2)c(=O)[nH]1.

What is the InChIKey of 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is CJFIHNAUVSKAGW-GHMZBOCLSA-N. The full InChI is InChI=1S/C21H14ClF3N8O2/c22-17-7-27-18-12(2-15(31-33(17)18)13-6-28-20(35)30-19(13)34)10-1-11(10)14-3-16-9(4-26-14)5-29-32(16)8-21(23,24)25/h2-7,10-11H,1,8H2,(H2,28,30,34,35)/t10-,11-/m1/s1.

What are the key properties of 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 502.84 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157032743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).