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

C20H15ClF2N6O — CID 71554942

IUPAC1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H15ClF2N6O/c1-10(11-2-3-15(22)14(21)6-11)26-20(30)27-18-8-16-13(9-25-18)19(29-28-16)12-4-5-24-17(23)7-12/h2-10H,1H3,(H,28,29)(H2,25,26,27,30)/t10-/m1/s1
InChIKeyLROPEMIJPCXXEK-SNVBAGLBSA-N
MW428.83 g/mol
LogP4.83
Rot. Bonds4

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

1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 71554942) has the molecular formula C20H15ClF2N6O and a molecular weight of 428.83 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID71554942
Molecular FormulaC20H15ClF2N6O
Molecular Weight428.83 g/mol
Exact Mass428.10
IUPAC Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H15ClF2N6O/c1-10(11-2-3-15(22)14(21)6-11)26-20(30)27-18-8-16-13(9-25-18)19(29-28-16)12-4-5-24-17(23)7-12/h2-10H,1H3,(H,28,29)(H2,25,26,27,30)/t10-/m1/s1
InChIKeyLROPEMIJPCXXEK-SNVBAGLBSA-N
XLogP4.83
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 71554942) is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is LROPEMIJPCXXEK-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H15ClF2N6O/c1-10(11-2-3-15(22)14(21)6-11)26-20(30)27-18-8-16-13(9-25-18)19(29-28-16)12-4-5-24-17(23)7-12/h2-10H,1H3,(H,28,29)(H2,25,26,27,30)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 428.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 71554942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).