N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide

About N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide

N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide (PubChem CID 176641094) has the molecular formula C38H39F4N9O4 and a molecular weight of 761.78 g/mol. Its IUPAC name is N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name	N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide
PubChem CID	176641094
Molecular Formula	C38H39F4N9O4
Molecular Weight	761.78 g/mol
Exact Mass	761.31
IUPAC Name	N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide
SMILES	Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@@H]3CCN(CC4CCC(n5cc6cc(NC(=O)c7cc(C(F)(F)F)cnn7)ccc6n5)CC4)C[C@H]3F)c21
InChI	InChI=1S/C38H39F4N9O4/c1-48-34-27(3-2-4-31(34)51(37(48)55)32-11-12-33(52)45-36(32)54)26-13-14-49(20-28(26)39)18-21-5-8-25(9-6-21)50-19-22-15-24(7-10-29(22)47-50)44-35(53)30-16-23(17-43-46-30)38(40,41)42/h2-4,7,10,15-17,19,21,25-26,28,32H,5-6,8-9,11-14,18,20H2,1H3,(H,44,53)(H,45,52,54)/t21?,25?,26-,28+,32?/m0/s1
InChIKey	MXBBUZWQWNQQIM-QURPJMLFSA-N
XLogP	5.29
TPSA	149.04 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.78
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide?

The IUPAC name of N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide (CID 176641094) is N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide.

What is the SMILES notation for N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide?

The canonical SMILES for N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@@H]3CCN(CC4CCC(n5cc6cc(NC(=O)c7cc(C(F)(F)F)cnn7)ccc6n5)CC4)C[C@H]3F)c21.

What is the InChIKey of N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide?

The InChIKey is MXBBUZWQWNQQIM-QURPJMLFSA-N. The full InChI is InChI=1S/C38H39F4N9O4/c1-48-34-27(3-2-4-31(34)51(37(48)55)32-11-12-33(52)45-36(32)54)26-13-14-49(20-28(26)39)18-21-5-8-25(9-6-21)50-19-22-15-24(7-10-29(22)47-50)44-35(53)30-16-23(17-43-46-30)38(40,41)42/h2-4,7,10,15-17,19,21,25-26,28,32H,5-6,8-9,11-14,18,20H2,1H3,(H,44,53)(H,45,52,54)/t21?,25?,26-,28+,32?/m0/s1.

What are the key properties of N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide?

N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide has a molecular weight of 761.78 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-5-(trifluoromethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 176641094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).