N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide

C29H32F3N9O2 — CID 166557857

IUPACN-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(C(=O)Nc2cc(CN3CCC4(CC4)C3)cc(C(F)(F)F)c2O)n1
InChIInChI=1S/C29H32F3N9O2/c1-4-33-23-12-18(24-19(13-35-40(24)3)26-38-34-16-39(26)2)11-22(36-23)27(43)37-21-10-17(9-20(25(21)42)29(30,31)32)14-41-8-7-28(15-41)5-6-28/h9-13,16,42H,4-8,14-15H2,1-3H3,(H,33,36)(H,37,43)
InChIKeyKKBQTUMDWUARJK-UHFFFAOYSA-N
MW595.63 g/mol
LogP4.67
Rot. Bonds8

About N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide

N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide (PubChem CID 166557857) has the molecular formula C29H32F3N9O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide
PubChem CID166557857
Molecular FormulaC29H32F3N9O2
Molecular Weight595.63 g/mol
Exact Mass595.26
IUPAC NameN-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(C(=O)Nc2cc(CN3CCC4(CC4)C3)cc(C(F)(F)F)c2O)n1
InChIInChI=1S/C29H32F3N9O2/c1-4-33-23-12-18(24-19(13-35-40(24)3)26-38-34-16-39(26)2)11-22(36-23)27(43)37-21-10-17(9-20(25(21)42)29(30,31)32)14-41-8-7-28(15-41)5-6-28/h9-13,16,42H,4-8,14-15H2,1-3H3,(H,33,36)(H,37,43)
InChIKeyKKBQTUMDWUARJK-UHFFFAOYSA-N
XLogP4.67
TPSA126.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide?
The IUPAC name of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide (CID 166557857) is N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(C(=O)Nc2cc(CN3CCC4(CC4)C3)cc(C(F)(F)F)c2O)n1.
What is the InChIKey of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide?
The InChIKey is KKBQTUMDWUARJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O2/c1-4-33-23-12-18(24-19(13-35-40(24)3)26-38-34-16-39(26)2)11-22(36-23)27(43)37-21-10-17(9-20(25(21)42)29(30,31)32)14-41-8-7-28(15-41)5-6-28/h9-13,16,42H,4-8,14-15H2,1-3H3,(H,33,36)(H,37,43).
What are the key properties of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide?
N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide has a molecular weight of 595.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166557857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).