N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide

C27H39F3N6O2 — CID 162678208

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide
SMILESCCN(c1c(C)c(C(=O)NCC2C(=O)NC(C)CC2C)cc2c1cnn2C)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C27H39F3N6O2/c1-6-36(19-7-9-35(10-8-19)15-27(28,29)30)24-18(4)20(12-23-22(24)14-32-34(23)5)25(37)31-13-21-16(2)11-17(3)33-26(21)38/h12,14,16-17,19,21H,6-11,13,15H2,1-5H3,(H,31,37)(H,33,38)
InChIKeyHUQJOJYCUDVOLZ-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.63
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide (PubChem CID 162678208) has the molecular formula C27H39F3N6O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide
PubChem CID162678208
Molecular FormulaC27H39F3N6O2
Molecular Weight536.64 g/mol
Exact Mass536.31
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide
SMILESCCN(c1c(C)c(C(=O)NCC2C(=O)NC(C)CC2C)cc2c1cnn2C)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C27H39F3N6O2/c1-6-36(19-7-9-35(10-8-19)15-27(28,29)30)24-18(4)20(12-23-22(24)14-32-34(23)5)25(37)31-13-21-16(2)11-17(3)33-26(21)38/h12,14,16-17,19,21H,6-11,13,15H2,1-5H3,(H,31,37)(H,33,38)
InChIKeyHUQJOJYCUDVOLZ-UHFFFAOYSA-N
XLogP3.63
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide (CID 162678208) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide is CCN(c1c(C)c(C(=O)NCC2C(=O)NC(C)CC2C)cc2c1cnn2C)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide?
The InChIKey is HUQJOJYCUDVOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N6O2/c1-6-36(19-7-9-35(10-8-19)15-27(28,29)30)24-18(4)20(12-23-22(24)14-32-34(23)5)25(37)31-13-21-16(2)11-17(3)33-26(21)38/h12,14,16-17,19,21H,6-11,13,15H2,1-5H3,(H,31,37)(H,33,38).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazole-6-carboxamide is sourced from PubChem (CID 162678208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).