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

C18H16ClF2N9O2 — CID 118540112

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

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540112) has the molecular formula C18H16ClF2N9O2 and a molecular weight of 463.84 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 118540112
• Molecular Formula: C18H16ClF2N9O2
• Molecular Weight: 463.84 g/mol
• Exact Mass: 463.11
• IUPAC Name: 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)F)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C18H16ClF2N9O2/c1-9(32-2)15-12(8-22-14-6-13(19)28-29(14)15)27-18(31)26-10-5-11(16(20)21)17(23-7-10)30-24-3-4-25-30/h3-9,16H,1-2H3,(H2,26,27,31)/t9-/m0/s1
• InChIKey: LEGVLZATZSRIGB-VIFPVBQESA-N
• XLogP: 3.65
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.84
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540112) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea.

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

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

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

The InChIKey is LEGVLZATZSRIGB-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16ClF2N9O2/c1-9(32-2)15-12(8-22-14-6-13(19)28-29(14)15)27-18(31)26-10-5-11(16(20)21)17(23-7-10)30-24-3-4-25-30/h3-9,16H,1-2H3,(H2,26,27,31)/t9-/m0/s1.

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

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 463.84 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).