N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide

C28H41F3N6O2 — CID 162678224

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide
SMILESCCc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc2c(cnn2C)c1N(CC)C1CCC(NC(F)(F)F)CC1
InChIInChI=1S/C28H41F3N6O2/c1-6-20-21(26(38)32-14-22-16(3)12-17(4)34-27(22)39)13-24-23(15-33-36(24)5)25(20)37(7-2)19-10-8-18(9-11-19)35-28(29,30)31/h13,15-19,22,35H,6-12,14H2,1-5H3,(H,32,38)(H,34,39)
InChIKeyPTJWUJCCHPDOND-UHFFFAOYSA-N
MW550.67 g/mol
LogP4.27
Rot. Bonds8

About N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide (PubChem CID 162678224) has the molecular formula C28H41F3N6O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide
PubChem CID162678224
Molecular FormulaC28H41F3N6O2
Molecular Weight550.67 g/mol
Exact Mass550.32
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide
SMILESCCc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc2c(cnn2C)c1N(CC)C1CCC(NC(F)(F)F)CC1
InChIInChI=1S/C28H41F3N6O2/c1-6-20-21(26(38)32-14-22-16(3)12-17(4)34-27(22)39)13-24-23(15-33-36(24)5)25(20)37(7-2)19-10-8-18(9-11-19)35-28(29,30)31/h13,15-19,22,35H,6-12,14H2,1-5H3,(H,32,38)(H,34,39)
InChIKeyPTJWUJCCHPDOND-UHFFFAOYSA-N
XLogP4.27
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide (CID 162678224) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide is CCc1c(C(=O)NCC2C(=O)NC(C)CC2C)cc2c(cnn2C)c1N(CC)C1CCC(NC(F)(F)F)CC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide?
The InChIKey is PTJWUJCCHPDOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F3N6O2/c1-6-20-21(26(38)32-14-22-16(3)12-17(4)34-27(22)39)13-24-23(15-33-36(24)5)25(20)37(7-2)19-10-8-18(9-11-19)35-28(29,30)31/h13,15-19,22,35H,6-12,14H2,1-5H3,(H,32,38)(H,34,39).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 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]-5-ethyl-4-[ethyl-[4-(trifluoromethylamino)cyclohexyl]amino]-1-methylindazole-6-carboxamide is sourced from PubChem (CID 162678224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).