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

C21H16ClF2N5O — CID 71554800

IUPAC1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H16ClF2N5O/c1-11(13-4-7-17(24)16(22)8-13)26-21(30)27-19-9-18-15(10-25-19)20(29-28-18)12-2-5-14(23)6-3-12/h2-11H,1H3,(H,28,29)(H2,25,26,27,30)/t11-/m1/s1
InChIKeyXMNKYERKQYSXMP-LLVKDONJSA-N
MW427.84 g/mol
LogP5.44
Rot. Bonds4

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

1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 71554800) has the molecular formula C21H16ClF2N5O and a molecular weight of 427.84 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID71554800
Molecular FormulaC21H16ClF2N5O
Molecular Weight427.84 g/mol
Exact Mass427.10
IUPAC Name1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H16ClF2N5O/c1-11(13-4-7-17(24)16(22)8-13)26-21(30)27-19-9-18-15(10-25-19)20(29-28-18)12-2-5-14(23)6-3-12/h2-11H,1H3,(H,28,29)(H2,25,26,27,30)/t11-/m1/s1
InChIKeyXMNKYERKQYSXMP-LLVKDONJSA-N
XLogP5.44
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 71554800) is 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is XMNKYERKQYSXMP-LLVKDONJSA-N. The full InChI is InChI=1S/C21H16ClF2N5O/c1-11(13-4-7-17(24)16(22)8-13)26-21(30)27-19-9-18-15(10-25-19)20(29-28-18)12-2-5-14(23)6-3-12/h2-11H,1H3,(H,28,29)(H2,25,26,27,30)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 427.84 g/mol, XLogP of 5.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 71554800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).