1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea

C22H15ClF2N8O2 — CID 155547334

IUPAC1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea
SMILESCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NC(=O)Nc5cccc(Cl)c5)c4F)nn3)cc12
InChIInChI=1S/C22H15ClF2N8O2/c1-35-21-14-7-11(9-26-20(14)30-31-21)17-10-33(32-29-17)19-15(24)5-6-16(18(19)25)28-22(34)27-13-4-2-3-12(23)8-13/h2-10H,1H3,(H,26,30,31)(H2,27,28,34)
InChIKeyJZXBVXNVBPKJRB-UHFFFAOYSA-N
MW496.87 g/mol
LogP4.79
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea

1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea (PubChem CID 155547334) has the molecular formula C22H15ClF2N8O2 and a molecular weight of 496.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea
PubChem CID155547334
Molecular FormulaC22H15ClF2N8O2
Molecular Weight496.87 g/mol
Exact Mass496.10
IUPAC Name1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea
SMILESCOc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NC(=O)Nc5cccc(Cl)c5)c4F)nn3)cc12
InChIInChI=1S/C22H15ClF2N8O2/c1-35-21-14-7-11(9-26-20(14)30-31-21)17-10-33(32-29-17)19-15(24)5-6-16(18(19)25)28-22(34)27-13-4-2-3-12(23)8-13/h2-10H,1H3,(H,26,30,31)(H2,27,28,34)
InChIKeyJZXBVXNVBPKJRB-UHFFFAOYSA-N
XLogP4.79
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea (CID 155547334) is 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea is COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NC(=O)Nc5cccc(Cl)c5)c4F)nn3)cc12.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea?
The InChIKey is JZXBVXNVBPKJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N8O2/c1-35-21-14-7-11(9-26-20(14)30-31-21)17-10-33(32-29-17)19-15(24)5-6-16(18(19)25)28-22(34)27-13-4-2-3-12(23)8-13/h2-10H,1H3,(H,26,30,31)(H2,27,28,34).
What are the key properties of 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea?
1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea has a molecular weight of 496.87 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]urea is sourced from PubChem (CID 155547334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).