N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C25H19ClF2N6O2 — CID 19485212

IUPACN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(CC(=O)Nc2cnn(COc3ccc(F)cc3Cl)c2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H19ClF2N6O2/c1-15-24-20(16-2-4-17(27)5-3-16)8-9-29-25(24)34(32-15)13-23(35)31-19-11-30-33(12-19)14-36-22-7-6-18(28)10-21(22)26/h2-12H,13-14H2,1H3,(H,31,35)
InChIKeyCTDWJYREWDUUEL-UHFFFAOYSA-N
MW508.92 g/mol
LogP5.21
Rot. Bonds7

About N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19485212) has the molecular formula C25H19ClF2N6O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19485212
Molecular FormulaC25H19ClF2N6O2
Molecular Weight508.92 g/mol
Exact Mass508.12
IUPAC NameN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(CC(=O)Nc2cnn(COc3ccc(F)cc3Cl)c2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H19ClF2N6O2/c1-15-24-20(16-2-4-17(27)5-3-16)8-9-29-25(24)34(32-15)13-23(35)31-19-11-30-33(12-19)14-36-22-7-6-18(28)10-21(22)26/h2-12H,13-14H2,1H3,(H,31,35)
InChIKeyCTDWJYREWDUUEL-UHFFFAOYSA-N
XLogP5.21
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19485212) is N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1nn(CC(=O)Nc2cnn(COc3ccc(F)cc3Cl)c2)c2nccc(-c3ccc(F)cc3)c12.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is CTDWJYREWDUUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N6O2/c1-15-24-20(16-2-4-17(27)5-3-16)8-9-29-25(24)34(32-15)13-23(35)31-19-11-30-33(12-19)14-36-22-7-6-18(28)10-21(22)26/h2-12H,13-14H2,1H3,(H,31,35).
What are the key properties of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 508.92 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19485212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).