1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C19H21F2N5O4 — CID 118365338

About 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365338) has the molecular formula C19H21F2N5O4 and a molecular weight of 421.40 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 118365338
• Molecular Formula: C19H21F2N5O4
• Molecular Weight: 421.40 g/mol
• Exact Mass: 421.16
• IUPAC Name: 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: COc1n[nH]c2cc(NC(=O)N[C@H](c3ccc(F)c(F)c3)C(C)(C)O)nc(CO)c12
• InChI: InChI=1S/C19H21F2N5O4/c1-19(2,29)16(9-4-5-10(20)11(21)6-9)24-18(28)23-14-7-12-15(13(8-27)22-14)17(30-3)26-25-12/h4-7,16,27,29H,8H2,1-3H3,(H,25,26)(H2,22,23,24,28)/t16-/m1/s1
• InChIKey: UGJIQUQCVKAXQX-MRXNPFEDSA-N
• XLogP: 2.37
• TPSA: 132.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.40
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365338) is 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

What is the SMILES notation for 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The canonical SMILES for 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COc1n[nH]c2cc(NC(=O)N[C@H](c3ccc(F)c(F)c3)C(C)(C)O)nc(CO)c12.

What is the InChIKey of 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The InChIKey is UGJIQUQCVKAXQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21F2N5O4/c1-19(2,29)16(9-4-5-10(20)11(21)6-9)24-18(28)23-14-7-12-15(13(8-27)22-14)17(30-3)26-25-12/h4-7,16,27,29H,8H2,1-3H3,(H,25,26)(H2,22,23,24,28)/t16-/m1/s1.

What are the key properties of 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 421.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).