N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C25H27FN4O2 — CID 155525757

IUPACN-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCCC(C)n1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O2/c1-5-15(3)30-23-20(16(4)29-30)21(17-9-11-19(26)12-10-17)22(25(32)28-23)27-24(31)18-8-6-7-14(2)13-18/h6-13,15,21-22H,5H2,1-4H3,(H,27,31)(H,28,32)/t15?,21-,22-/m0/s1
InChIKeyPITWDDYFZTVKRG-FVPJBAHISA-N
MW434.52 g/mol
LogP4.49
Rot. Bonds5

About N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155525757) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
PubChem CID155525757
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC NameN-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCCC(C)n1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O2/c1-5-15(3)30-23-20(16(4)29-30)21(17-9-11-19(26)12-10-17)22(25(32)28-23)27-24(31)18-8-6-7-14(2)13-18/h6-13,15,21-22H,5H2,1-4H3,(H,27,31)(H,28,32)/t15?,21-,22-/m0/s1
InChIKeyPITWDDYFZTVKRG-FVPJBAHISA-N
XLogP4.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The IUPAC name of N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155525757) is N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CCC(C)n1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1.
What is the InChIKey of N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The InChIKey is PITWDDYFZTVKRG-FVPJBAHISA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-5-15(3)30-23-20(16(4)29-30)21(17-9-11-19(26)12-10-17)22(25(32)28-23)27-24(31)18-8-6-7-14(2)13-18/h6-13,15,21-22H,5H2,1-4H3,(H,27,31)(H,28,32)/t15?,21-,22-/m0/s1.
What are the key properties of N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 434.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 155525757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).