1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

C21H19FN6O2 — CID 118168984

IUPAC1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C21H19FN6O2/c1-12(13-5-3-2-4-6-13)24-21(30)26-18-10-15-19(16(11-29)25-18)20(28-27-15)14-7-8-23-17(22)9-14/h2-10,12,29H,11H2,1H3,(H,27,28)(H2,24,25,26,30)/t12-/m1/s1
InChIKeyQREJWIIGNWHWME-GFCCVEGCSA-N
MW406.42 g/mol
LogP3.53
Rot. Bonds5

About 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 118168984) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID118168984
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C21H19FN6O2/c1-12(13-5-3-2-4-6-13)24-21(30)26-18-10-15-19(16(11-29)25-18)20(28-27-15)14-7-8-23-17(22)9-14/h2-10,12,29H,11H2,1H3,(H,27,28)(H2,24,25,26,30)/t12-/m1/s1
InChIKeyQREJWIIGNWHWME-GFCCVEGCSA-N
XLogP3.53
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 118168984) is 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is QREJWIIGNWHWME-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-12(13-5-3-2-4-6-13)24-21(30)26-18-10-15-19(16(11-29)25-18)20(28-27-15)14-7-8-23-17(22)9-14/h2-10,12,29H,11H2,1H3,(H,27,28)(H2,24,25,26,30)/t12-/m1/s1.
What are the key properties of 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 406.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-pyridinyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 118168984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).