(2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide

C29H34F3N5O2 — CID 155749496

IUPAC(2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
SMILES[H]/N=C(/[C@H](c1cccc(N2Cc3c(cc(CN4CCO[C@H](C)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C29H34F3N5O2/c1-18-14-36(9-10-39-18)15-19-11-23-24(25(12-19)29(30,31)32)16-37(28(23)38)22-8-4-7-21(13-22)26(20-5-3-6-20)27(34)35(2)17-33/h4,7-8,11-13,17-18,20,26,33-34H,3,5-6,9-10,14-16H2,1-2H3/b33-17+,34-27-/t18-,26+/m1/s1
InChIKeySORPOMGTSUZMDP-MWORUAPGSA-N
MW541.62 g/mol
LogP5.49
Rot. Bonds7

About (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide

(2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide (PubChem CID 155749496) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name(2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
PubChem CID155749496
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Name(2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
SMILES[H]/N=C(/[C@H](c1cccc(N2Cc3c(cc(CN4CCO[C@H](C)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C29H34F3N5O2/c1-18-14-36(9-10-39-18)15-19-11-23-24(25(12-19)29(30,31)32)16-37(28(23)38)22-8-4-7-21(13-22)26(20-5-3-6-20)27(34)35(2)17-33/h4,7-8,11-13,17-18,20,26,33-34H,3,5-6,9-10,14-16H2,1-2H3/b33-17+,34-27-/t18-,26+/m1/s1
InChIKeySORPOMGTSUZMDP-MWORUAPGSA-N
XLogP5.49
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.49
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide?
The IUPAC name of (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide (CID 155749496) is (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide.
What is the SMILES notation for (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide?
The canonical SMILES for (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide is [H]/N=C(/[C@H](c1cccc(N2Cc3c(cc(CN4CCO[C@H](C)C4)cc3C(F)(F)F)C2=O)c1)C1CCC1)N(C)/C=N/[H].
What is the InChIKey of (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide?
The InChIKey is SORPOMGTSUZMDP-MWORUAPGSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-18-14-36(9-10-39-18)15-19-11-23-24(25(12-19)29(30,31)32)16-37(28(23)38)22-8-4-7-21(13-22)26(20-5-3-6-20)27(34)35(2)17-33/h4,7-8,11-13,17-18,20,26,33-34H,3,5-6,9-10,14-16H2,1-2H3/b33-17+,34-27-/t18-,26+/m1/s1.
What are the key properties of (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide?
(2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide has a molecular weight of 541.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide is sourced from PubChem (CID 155749496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).