4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide

C27H34F3IN6O3 — CID 155059178

IUPAC4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide
SMILESCCN(c1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCN(CC(F)(F)F)C(I)C1
InChIInChI=1S/C27H34F3IN6O3/c1-6-37(17-7-8-36(23(31)10-17)14-27(28,29)30)24-16(3)18(11-21-19(24)13-33-35(21)4)25(38)32-12-20-22(40-5)9-15(2)34-26(20)39/h9,11,13,17,23H,6-8,10,12,14H2,1-5H3,(H,32,38)(H,34,39)
InChIKeyAMIYFFPSIVBMDX-UHFFFAOYSA-N
MW674.51 g/mol
LogP4.43
Rot. Bonds8

About 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide

4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide (PubChem CID 155059178) has the molecular formula C27H34F3IN6O3 and a molecular weight of 674.51 g/mol. Its IUPAC name is 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide.

Molecular Properties

Compound Name4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide
PubChem CID155059178
Molecular FormulaC27H34F3IN6O3
Molecular Weight674.51 g/mol
Exact Mass674.17
IUPAC Name4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide
SMILESCCN(c1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCN(CC(F)(F)F)C(I)C1
InChIInChI=1S/C27H34F3IN6O3/c1-6-37(17-7-8-36(23(31)10-17)14-27(28,29)30)24-16(3)18(11-21-19(24)13-33-35(21)4)25(38)32-12-20-22(40-5)9-15(2)34-26(20)39/h9,11,13,17,23H,6-8,10,12,14H2,1-5H3,(H,32,38)(H,34,39)
InChIKeyAMIYFFPSIVBMDX-UHFFFAOYSA-N
XLogP4.43
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide?
The IUPAC name of 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide (CID 155059178) is 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide.
What is the SMILES notation for 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide?
The canonical SMILES for 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide is CCN(c1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCN(CC(F)(F)F)C(I)C1.
What is the InChIKey of 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide?
The InChIKey is AMIYFFPSIVBMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3IN6O3/c1-6-37(17-7-8-36(23(31)10-17)14-27(28,29)30)24-16(3)18(11-21-19(24)13-33-35(21)4)25(38)32-12-20-22(40-5)9-15(2)34-26(20)39/h9,11,13,17,23H,6-8,10,12,14H2,1-5H3,(H,32,38)(H,34,39).
What are the key properties of 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide?
4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide has a molecular weight of 674.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[2-iodo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide is sourced from PubChem (CID 155059178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).