2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide

C29H27F3N6O3S — CID 134584840

IUPAC2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCn1ncc2ccc(-c3cccc(C4CN(C(=O)NCc5ccc(C(=O)NNC(=O)C(F)(F)F)cc5)CCS4)c3)cc21
InChIInChI=1S/C29H27F3N6O3S/c1-37-24-14-21(9-10-23(24)16-34-37)20-3-2-4-22(13-20)25-17-38(11-12-42-25)28(41)33-15-18-5-7-19(8-6-18)26(39)35-36-27(40)29(30,31)32/h2-10,13-14,16,25H,11-12,15,17H2,1H3,(H,33,41)(H,35,39)(H,36,40)
InChIKeyWFMULEBKORPRCZ-UHFFFAOYSA-N
MW596.64 g/mol
LogP4.56
Rot. Bonds5

About 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide

2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide (PubChem CID 134584840) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
PubChem CID134584840
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC Name2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCn1ncc2ccc(-c3cccc(C4CN(C(=O)NCc5ccc(C(=O)NNC(=O)C(F)(F)F)cc5)CCS4)c3)cc21
InChIInChI=1S/C29H27F3N6O3S/c1-37-24-14-21(9-10-23(24)16-34-37)20-3-2-4-22(13-20)25-17-38(11-12-42-25)28(41)33-15-18-5-7-19(8-6-18)26(39)35-36-27(40)29(30,31)32/h2-10,13-14,16,25H,11-12,15,17H2,1H3,(H,33,41)(H,35,39)(H,36,40)
InChIKeyWFMULEBKORPRCZ-UHFFFAOYSA-N
XLogP4.56
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155512636
N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide
CID 155542710
3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 155552114
N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[4-(trifluoromethyl)phenyl]indazole-4-carboxamide
CID 155560875
3-(1H-indazol-6-yl)-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 155537617
N-[3-(1-methylindazol-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 155537887
N-(1H-indazol-5-yl)-6-methyl-4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 57755887
N-[[4-(ethylsulfonylmethyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
CID 58138869
N-[(4,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[2-(trifluoromethyl)phenyl]-1H-indazole-4-carboxamide
CID 68210289
2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 86292594
4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 87407509
4-methyl-N-(2,2,2-trifluoroethyl)-2-[[1-[4-(trifluoromethylsulfanyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 89601839

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide (CID 134584840) is 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide is Cn1ncc2ccc(-c3cccc(C4CN(C(=O)NCc5ccc(C(=O)NNC(=O)C(F)(F)F)cc5)CCS4)c3)cc21.
What is the InChIKey of 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is WFMULEBKORPRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c1-37-24-14-21(9-10-23(24)16-34-37)20-3-2-4-22(13-20)25-17-38(11-12-42-25)28(41)33-15-18-5-7-19(8-6-18)26(39)35-36-27(40)29(30,31)32/h2-10,13-14,16,25H,11-12,15,17H2,1H3,(H,33,41)(H,35,39)(H,36,40).
What are the key properties of 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?
2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylindazol-6-yl)phenyl]-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).