1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C20H19ClF3N9O2 — CID 142408614

About 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 142408614) has the molecular formula C20H19ClF3N9O2 and a molecular weight of 509.88 g/mol. Its IUPAC name is 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 142408614
• Molecular Formula: C20H19ClF3N9O2
• Molecular Weight: 509.88 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: CC[C@H](COC)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C20H19ClF3N9O2/c1-3-11(10-35-2)17-14(9-25-16-7-15(21)31-32(16)17)30-19(34)29-12-6-13(20(22,23)24)18(26-8-12)33-27-4-5-28-33/h4-9,11H,3,10H2,1-2H3,(H2,29,30,34)/t11-/m1/s1
• InChIKey: NHUBTEDFXYXLOK-LLVKDONJSA-N
• XLogP: 4.16
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.88
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 142408614) is 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CC[C@H](COC)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.

What is the InChIKey of 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is NHUBTEDFXYXLOK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19ClF3N9O2/c1-3-11(10-35-2)17-14(9-25-16-7-15(21)31-32(16)17)30-19(34)29-12-6-13(20(22,23)24)18(26-8-12)33-27-4-5-28-33/h4-9,11H,3,10H2,1-2H3,(H2,29,30,34)/t11-/m1/s1.

What are the key properties of 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?

1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 509.88 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 142408614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).