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

C27H23F6N5O3 — CID 134286473

IUPACN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESO=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cnn2cc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C27H23F6N5O3/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/h1-5,10-14,16-17,41H,6-9H2,(H,35,39)(H,37,40)/b12-11+
InChIKeySIFRAVFKXKQNEE-VAWYXSNFSA-N
MW579.50 g/mol
LogP4.90
Rot. Bonds5

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

N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 134286473) has the molecular formula C27H23F6N5O3 and a molecular weight of 579.50 g/mol. Its IUPAC name is N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID134286473
Molecular FormulaC27H23F6N5O3
Molecular Weight579.50 g/mol
Exact Mass579.17
IUPAC NameN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide
SMILESO=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cnn2cc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C27H23F6N5O3/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/h1-5,10-14,16-17,41H,6-9H2,(H,35,39)(H,37,40)/b12-11+
InChIKeySIFRAVFKXKQNEE-VAWYXSNFSA-N
XLogP4.90
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.50
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 134286473) is N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide is O=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1cnn2cc(/C=C/C(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-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is SIFRAVFKXKQNEE-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H23F6N5O3/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/h1-5,10-14,16-17,41H,6-9H2,(H,35,39)(H,37,40)/b12-11+.
What are the key properties of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide?
N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 579.50 g/mol, XLogP of 4.90, 5 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-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 134286473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).