2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C30H31F5N6O — CID 155324533

IUPAC2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CNC5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H]
InChIInChI=1S/C30H31F5N6O/c1-40(17-37)26(38)13-28(10-19(11-28)14-36)20-3-2-4-22(9-20)41-16-24-23(27(41)42)7-18(8-25(24)30(33,34)35)15-39-21-5-6-29(31,32)12-21/h2-4,7-9,17,19,21,37-39H,5-6,10-13,15-16H2,1H3/b37-17+,38-26-
InChIKeyMUXVHCCKURKCFB-IBMJLOACSA-N
MW586.61 g/mol
LogP6.22
Rot. Bonds8

About 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 155324533) has the molecular formula C30H31F5N6O and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID155324533
Molecular FormulaC30H31F5N6O
Molecular Weight586.61 g/mol
Exact Mass586.25
IUPAC Name2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CNC5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H]
InChIInChI=1S/C30H31F5N6O/c1-40(17-37)26(38)13-28(10-19(11-28)14-36)20-3-2-4-22(9-20)41-16-24-23(27(41)42)7-18(8-25(24)30(33,34)35)15-39-21-5-6-29(31,32)12-21/h2-4,7-9,17,19,21,37-39H,5-6,10-13,15-16H2,1H3/b37-17+,38-26-
InChIKeyMUXVHCCKURKCFB-IBMJLOACSA-N
XLogP6.22
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 56.22
H-Bond Donors ≤ 53
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 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 155324533) is 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CNC5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1)N(C)/C=N/[H].
What is the InChIKey of 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is MUXVHCCKURKCFB-IBMJLOACSA-N. The full InChI is InChI=1S/C30H31F5N6O/c1-40(17-37)26(38)13-28(10-19(11-28)14-36)20-3-2-4-22(9-20)41-16-24-23(27(41)42)7-18(8-25(24)30(33,34)35)15-39-21-5-6-29(31,32)12-21/h2-4,7-9,17,19,21,37-39H,5-6,10-13,15-16H2,1H3/b37-17+,38-26-.
What are the key properties of 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 586.61 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 155324533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).