N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide

C32H38F3N5O2 — CID 155749456

IUPACN-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(C(C)(C)N5CCO[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC2(CC2)C1
InChIInChI=1S/C32H38F3N5O2/c1-20-15-39(10-11-42-20)29(2,3)22-13-24-25(26(14-22)32(33,34)35)16-40(27(24)41)23-7-5-6-21(12-23)31(28(37)38(4)19-36)17-30(18-31)8-9-30/h5-7,12-14,19-20,36-37H,8-11,15-18H2,1-4H3/b36-19+,37-28-/t20-/m1/s1
InChIKeyKKTSMKBGZAGTHA-MPAVZKHYSA-N
MW581.68 g/mol
LogP6.15
Rot. Bonds6

About N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide

N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide (PubChem CID 155749456) has the molecular formula C32H38F3N5O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide.

Molecular Properties

Compound NameN-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide
PubChem CID155749456
Molecular FormulaC32H38F3N5O2
Molecular Weight581.68 g/mol
Exact Mass581.30
IUPAC NameN-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(C(C)(C)N5CCO[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC2(CC2)C1
InChIInChI=1S/C32H38F3N5O2/c1-20-15-39(10-11-42-20)29(2,3)22-13-24-25(26(14-22)32(33,34)35)16-40(27(24)41)23-7-5-6-21(12-23)31(28(37)38(4)19-36)17-30(18-31)8-9-30/h5-7,12-14,19-20,36-37H,8-11,15-18H2,1-4H3/b36-19+,37-28-/t20-/m1/s1
InChIKeyKKTSMKBGZAGTHA-MPAVZKHYSA-N
XLogP6.15
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide?
The IUPAC name of N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide (CID 155749456) is N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide.
What is the SMILES notation for N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide?
The canonical SMILES for N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide is [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(C(C)(C)N5CCO[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC2(CC2)C1.
What is the InChIKey of N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide?
The InChIKey is KKTSMKBGZAGTHA-MPAVZKHYSA-N. The full InChI is InChI=1S/C32H38F3N5O2/c1-20-15-39(10-11-42-20)29(2,3)22-13-24-25(26(14-22)32(33,34)35)16-40(27(24)41)23-7-5-6-21(12-23)31(28(37)38(4)19-36)17-30(18-31)8-9-30/h5-7,12-14,19-20,36-37H,8-11,15-18H2,1-4H3/b36-19+,37-28-/t20-/m1/s1.
What are the key properties of N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide?
N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide has a molecular weight of 581.68 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide is sourced from PubChem (CID 155749456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).