N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide

C27H30F3N9O2 — CID 174626881

IUPACN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide
SMILES[H]/N=C(\C)CC(C)N(C)c1cc(OC(F)(F)F)cc(C(=O)Nc2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1
InChIInChI=1S/C27H30F3N9O2/c1-15(31)7-16(2)37(5)21-8-19(9-22(11-21)41-27(28,29)30)26(40)34-20-10-25(17(3)32-12-20)39-14-24(35-36-39)23-13-33-38(6)18(23)4/h8-14,16,31H,7H2,1-6H3,(H,34,40)/b31-15+
InChIKeyKUWIRGHVJJNOQO-IBBHUPRXSA-N
MW569.59 g/mol
LogP5.09
Rot. Bonds9

About N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide

N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide (PubChem CID 174626881) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide
PubChem CID174626881
Molecular FormulaC27H30F3N9O2
Molecular Weight569.59 g/mol
Exact Mass569.25
IUPAC NameN-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide
SMILES[H]/N=C(\C)CC(C)N(C)c1cc(OC(F)(F)F)cc(C(=O)Nc2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1
InChIInChI=1S/C27H30F3N9O2/c1-15(31)7-16(2)37(5)21-8-19(9-22(11-21)41-27(28,29)30)26(40)34-20-10-25(17(3)32-12-20)39-14-24(35-36-39)23-13-33-38(6)18(23)4/h8-14,16,31H,7H2,1-6H3,(H,34,40)/b31-15+
InChIKeyKUWIRGHVJJNOQO-IBBHUPRXSA-N
XLogP5.09
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide (CID 174626881) is N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide is [H]/N=C(\C)CC(C)N(C)c1cc(OC(F)(F)F)cc(C(=O)Nc2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1.
What is the InChIKey of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide?
The InChIKey is KUWIRGHVJJNOQO-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-15(31)7-16(2)37(5)21-8-19(9-22(11-21)41-27(28,29)30)26(40)34-20-10-25(17(3)32-12-20)39-14-24(35-36-39)23-13-33-38(6)18(23)4/h8-14,16,31H,7H2,1-6H3,(H,34,40)/b31-15+.
What are the key properties of N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide?
N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide has a molecular weight of 569.59 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-3-[4-iminopentan-2-yl(methyl)amino]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 174626881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).