N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide

C27H25F6N5O3 — CID 134578290

IUPACN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESO=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cnn2cc(CCC(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C27H25F6N5O3/c28-26(29,30)25(41,27(31,32)33)12-11-15-5-10-21-20(13-34-38(21)14-15)23(39)35-17-8-6-16(7-9-17)22-18-3-1-2-4-19(18)24(40)37-36-22/h1-5,10,13-14,16-17,41H,6-9,11-12H2,(H,35,39)(H,37,40)
InChIKeyBZZGAMWRIIIWNU-UHFFFAOYSA-N
MW581.52 g/mol
LogP4.82
Rot. Bonds6

About N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide

N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 134578290) has the molecular formula C27H25F6N5O3 and a molecular weight of 581.52 g/mol. Its IUPAC name is N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID134578290
Molecular FormulaC27H25F6N5O3
Molecular Weight581.52 g/mol
Exact Mass581.19
IUPAC NameN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESO=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cnn2cc(CCC(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C27H25F6N5O3/c28-26(29,30)25(41,27(31,32)33)12-11-15-5-10-21-20(13-34-38(21)14-15)23(39)35-17-8-6-16(7-9-17)22-18-3-1-2-4-19(18)24(40)37-36-22/h1-5,10,13-14,16-17,41H,6-9,11-12H2,(H,35,39)(H,37,40)
InChIKeyBZZGAMWRIIIWNU-UHFFFAOYSA-N
XLogP4.82
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.52
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 134578290) is N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide is O=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cnn2cc(CCC(O)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is BZZGAMWRIIIWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O3/c28-26(29,30)25(41,27(31,32)33)12-11-15-5-10-21-20(13-34-38(21)14-15)23(39)35-17-8-6-16(7-9-17)22-18-3-1-2-4-19(18)24(40)37-36-22/h1-5,10,13-14,16-17,41H,6-9,11-12H2,(H,35,39)(H,37,40).
What are the key properties of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 581.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 134578290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).